ADME PROPERTIES of MHC1 ligands
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ZINC ID           RADAR PROPERTIES
63887176

CCNS(=O)(=O)c1ccc2=[NH+]C(=O)[NH+]=c2c1
Physiochemical Properties
Formula: C9H11N3O3S
Mol.Weight: 241.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 63.43
TPSA: 99.56

Lipophilicity
ILOGP: 0.64
XLOGP3: -0.59
WLOGP: -4.16

MLOGP:-0.22
Silicos ITLogP: 1.51
Consensus LogP:-0.56

Water solubility
ESOL
LogS: -1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.090400
Class: Very soluble

Ali
LogS: -1.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.093400
Class: Very soluble

SilicosIT
LogS: -3.43
Solubility(mg/ml): 0.089400
Solubility(mol/l): 0.000371
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.19
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.09
39962616

CN(S(=O)(=O)c1ccc2=[NH+]C(=O)[NH+]=c2c1)C
Physiochemical Properties
Formula: C9H11N3O3S
Mol.Weight: 241.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 63.52
TPSA: 90.77

Lipophilicity
ILOGP: 1.29
XLOGP3: -0.77
WLOGP: -4.21

MLOGP:-0.22
Silicos ITLogP: 1.07
Consensus LogP:-0.57

Water solubility
ESOL
LogS: -1.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.101000
Class: Very soluble

Ali
LogS: -0.66
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.220000
Class: Very soluble

SilicosIT
LogS: -2.70
Solubility(mg/ml): 0.484000
Solubility(mol/l): 0.002000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.32
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.10
20254485

[NH3+]CCNS(=O)(=O)N1CCCC1
Physiochemical Properties
Formula: C6H16N3O2S
Mol.Weight: 194.28
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 51.38
TPSA: 85.43

Lipophilicity
ILOGP: 1.27
XLOGP3: -1.21
WLOGP: -1.14

MLOGP:-4.25
Silicos ITLogP: -1.32
Consensus LogP:-1.33

Water solubility
ESOL
LogS: -0.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.959000
Class: Very soluble

Ali
LogS: -0.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.814000
Class: Very soluble

SilicosIT
LogS: -0.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.175000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.34
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.66
19583672

[O-]C(=O)[C@H]1CCC[NH+]1S(=O)(=O)N(C)C
Physiochemical Properties
Formula: C7H14N2O4S
Mol.Weight: 222.26
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.86
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 53.11
TPSA: 90.33

Lipophilicity
ILOGP: 1.40
XLOGP3: -0.46
WLOGP: -2.71

MLOGP:-4.00
Silicos ITLogP: -1.91
Consensus LogP:-1.54

Water solubility
ESOL
LogS: -0.73
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.186000
Class: Very soluble

Ali
LogS: -0.97
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.107000
Class: Very soluble

SilicosIT
LogS: 0.49
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.070000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.98
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.94
19583674

[O-]C(=O)[C@@H]1CCC[NH+]1S(=O)(=O)N(C)C
Physiochemical Properties
Formula: C7H14N2O4S
Mol.Weight: 222.26
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.86
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 53.11
TPSA: 90.33

Lipophilicity
ILOGP: 0.82
XLOGP3: -0.46
WLOGP: -2.71

MLOGP:-4.00
Silicos ITLogP: -1.91
Consensus LogP:-1.65

Water solubility
ESOL
LogS: -0.73
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.186000
Class: Very soluble

Ali
LogS: -0.97
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.107000
Class: Very soluble

SilicosIT
LogS: 0.49
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.070000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.98
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.94
77028103

N#Cc1noc(c1N)C(=O)Nc1scc(n1)C
Physiochemical Properties
Formula: C9H7N5O2S
Mol.Weight: 249.25
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.11
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 2
MR: 60.47
TPSA: 146.07

Lipophilicity
ILOGP: 1.38
XLOGP3: 1.22
WLOGP: 0.96

MLOGP:-1.22
Silicos ITLogP: 1.39
Consensus LogP:0.75

Water solubility
ESOL
LogS: -2.39
Solubility(mg/ml): 1.010000
Solubility(mol/l): 0.004060
Class: Soluble

Ali
LogS: -3.88
Solubility(mg/ml): 0.032500
Solubility(mol/l): 0.000130
Class: Soluble

SilicosIT
LogS: -2.77
Solubility(mg/ml): 0.420000
Solubility(mol/l): 0.001690
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.95
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 1
Egan: 1
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.90
33358758

Clc1ccc(nn1)C(=O)Nc1cccnc1
Physiochemical Properties
Formula: C10H7ClN4O
Mol.Weight: 234.64
Heavy atoms: 16
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 59.05
TPSA: 67.77

Lipophilicity
ILOGP: 1.83
XLOGP3: 0.90
WLOGP: 1.59

MLOGP:0.59
Silicos ITLogP: 1.64
Consensus LogP:1.31

Water solubility
ESOL
LogS: -2.22
Solubility(mg/ml): 1.420000
Solubility(mol/l): 0.006040
Class: Soluble

Ali
LogS: -1.91
Solubility(mg/ml): 2.900000
Solubility(mol/l): 0.012400
Class: Very soluble

SilicosIT
LogS: -4.42
Solubility(mg/ml): 0.008900
Solubility(mol/l): 0.000038
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.09
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.03
8614911

COc1ccc(cc1Nc1cc(C)nc(n1)C)C
Physiochemical Properties
Formula: C14H17N3O
Mol.Weight: 243.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.29
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 72.97
TPSA: 47.04

Lipophilicity
ILOGP: 2.55
XLOGP3: 3.21
WLOGP: 3.15

MLOGP:1.91
Silicos ITLogP: 3.11
Consensus LogP:2.79

Water solubility
ESOL
LogS: -3.67
Solubility(mg/ml): 0.052500
Solubility(mol/l): 0.000216
Class: Soluble

Ali
LogS: -3.87
Solubility(mg/ml): 0.032800
Solubility(mol/l): 0.000135
Class: Soluble

SilicosIT
LogS: -5.52
Solubility(mg/ml): 0.000740
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.51
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.41
26506763

N#Cc1ccccc1NC1=Nc2c(OC1)cccc2
Physiochemical Properties
Formula: C15H11N3O
Mol.Weight: 249.27
Heavy atoms: 19
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 76.90
TPSA: 57.41

Lipophilicity
ILOGP: 2.41
XLOGP3: 2.78
WLOGP: 2.52

MLOGP:2.00
Silicos ITLogP: 3.18
Consensus LogP:2.58

Water solubility
ESOL
LogS: -3.47
Solubility(mg/ml): 0.084000
Solubility(mol/l): 0.000337
Class: Soluble

Ali
LogS: -3.64
Solubility(mg/ml): 0.056900
Solubility(mol/l): 0.000228
Class: Soluble

SilicosIT
LogS: -5.38
Solubility(mg/ml): 0.001030
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: Yes
CYp2D6: No
CYP3A4: Yes
Log kp: -5.85
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.24
36804472

Cn1cc[nH+]c1CNc1cccc2c1cccc2
Physiochemical Properties
Formula: C15H16N3
Mol.Weight: 238.31
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.13
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 2
MR: 75.68
TPSA: 31.10

Lipophilicity
ILOGP: 2.19
XLOGP3: 2.78
WLOGP: 2.26

MLOGP:1.91
Silicos ITLogP: 2.55
Consensus LogP:2.34

Water solubility
ESOL
LogS: -3.49
Solubility(mg/ml): 0.077500
Solubility(mol/l): 0.000325
Class: Soluble

Ali
LogS: -3.09
Solubility(mg/ml): 0.194000
Solubility(mol/l): 0.000815
Class: Soluble

SilicosIT
LogS: -5.45
Solubility(mg/ml): 0.000840
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.78
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.04
128505

COc1ccc(cc1)C(=O)Nc1cccnc1
Physiochemical Properties
Formula: C13H12N2O2
Mol.Weight: 228.25
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 64.94
TPSA: 51.22

Lipophilicity
ILOGP: 2.00
XLOGP3: 2.04
WLOGP: 2.15

MLOGP:1.16
Silicos ITLogP: 2.07
Consensus LogP:1.88

Water solubility
ESOL
LogS: -2.80
Solubility(mg/ml): 0.363000
Solubility(mol/l): 0.001590
Class: Soluble

Ali
LogS: -2.74
Solubility(mg/ml): 0.412000
Solubility(mol/l): 0.001800
Class: Soluble

SilicosIT
LogS: -4.68
Solubility(mg/ml): 0.004800
Solubility(mol/l): 0.000021
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.24
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.68
75912674

Fc1ccccc1NC(=O)c1nc(c(n1C)C)C
Physiochemical Properties
Formula: C13H14FN3O
Mol.Weight: 247.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 67.59
TPSA: 46.92

Lipophilicity
ILOGP: 2.39
XLOGP3: 2.08
WLOGP: 2.66

MLOGP:1.73
Silicos ITLogP: 2.42
Consensus LogP:2.26

Water solubility
ESOL
LogS: -2.94
Solubility(mg/ml): 0.285000
Solubility(mol/l): 0.001150
Class: Soluble

Ali
LogS: -2.69
Solubility(mg/ml): 0.499000
Solubility(mol/l): 0.002020
Class: Soluble

SilicosIT
LogS: -4.37
Solubility(mg/ml): 0.010500
Solubility(mol/l): 0.000042
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.33
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.27
37760633

Cc1ccc(c(c1)NC(=O)c1ncccc1O)F
Physiochemical Properties
Formula: C13H11FN2O2
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 65.40
TPSA: 62.22

Lipophilicity
ILOGP: 2.00
XLOGP3: 2.68
WLOGP: 2.72

MLOGP:1.56
Silicos ITLogP: 2.47
Consensus LogP:2.28

Water solubility
ESOL
LogS: -3.35
Solubility(mg/ml): 0.110000
Solubility(mol/l): 0.000446
Class: Soluble

Ali
LogS: -3.64
Solubility(mg/ml): 0.056600
Solubility(mol/l): 0.000230
Class: Soluble

SilicosIT
LogS: -4.64
Solubility(mg/ml): 0.005640
Solubility(mol/l): 0.000023
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.90
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.96
49468268

COc1ccc(cc1Nc1cc(C)[nH+]c(n1)N)C
Physiochemical Properties
Formula: C13H17N4O
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.23
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 73.30
TPSA: 74.31

Lipophilicity
ILOGP: 2.17
XLOGP3: 2.47
WLOGP: 1.85

MLOGP:1.49
Silicos ITLogP: 1.89
Consensus LogP:1.97

Water solubility
ESOL
LogS: -3.21
Solubility(mg/ml): 0.150000
Solubility(mol/l): 0.000613
Class: Soluble

Ali
LogS: -3.67
Solubility(mg/ml): 0.051900
Solubility(mol/l): 0.000211
Class: Soluble

SilicosIT
LogS: -4.77
Solubility(mg/ml): 0.004160
Solubility(mol/l): 0.000017
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.04
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46
342908

O=C(c1ccc2c(c1)cccc2)Nc1ccncc1
Physiochemical Properties
Formula: C16H12N2O
Mol.Weight: 248.28
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 75.96
TPSA: 41.99

Lipophilicity
ILOGP: 2.08
XLOGP3: 3.52
WLOGP: 3.30

MLOGP:2.32
Silicos ITLogP: 3.10
Consensus LogP:2.86

Water solubility
ESOL
LogS: -4.02
Solubility(mg/ml): 0.023600
Solubility(mol/l): 0.000095
Class: Moderately soluble

Ali
LogS: -4.09
Solubility(mg/ml): 0.020400
Solubility(mol/l): 0.000082
Class: Moderately soluble

SilicosIT
LogS: -6.22
Solubility(mg/ml): 0.000149
Solubility(mol/l): 0.000001
Class: Poorly soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.32
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 2
Synthetic Accessibility: 1.38
28574063

Cn1ncc(c1)[C@H](NC(=O)c1ccccc1C)C
Physiochemical Properties
Formula: C14H17N3O
Mol.Weight: 243.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 70.75
TPSA: 46.92

Lipophilicity
ILOGP: 2.22
XLOGP3: 1.77
WLOGP: 1.90

MLOGP:1.74
Silicos ITLogP: 2.07
Consensus LogP:1.94

Water solubility
ESOL
LogS: -2.65
Solubility(mg/ml): 0.542000
Solubility(mol/l): 0.002230
Class: Soluble

Ali
LogS: -2.37
Solubility(mg/ml): 1.030000
Solubility(mol/l): 0.004230
Class: Soluble

SilicosIT
LogS: -4.14
Solubility(mg/ml): 0.017500
Solubility(mol/l): 0.000072
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.53
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.32
26662090

c1ccc(cc1)Nc1nccc(n1)c1ccccn1
Physiochemical Properties
Formula: C15H12N4
Mol.Weight: 248.28
Heavy atoms: 19
Aromatic heavy atoms:18
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 74.81
TPSA: 50.70

Lipophilicity
ILOGP: 2.52
XLOGP3: 2.71
WLOGP: 3.28

MLOGP:1.66
Silicos ITLogP: 2.66
Consensus LogP:2.57

Water solubility
ESOL
LogS: -3.59
Solubility(mg/ml): 0.063900
Solubility(mol/l): 0.000257
Class: Soluble

Ali
LogS: -3.43
Solubility(mg/ml): 0.092700
Solubility(mol/l): 0.000373
Class: Soluble

SilicosIT
LogS: -6.37
Solubility(mg/ml): 0.000106
Solubility(mol/l): 0.000000
Class: Poorly soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.89
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.25
28574064

Cn1ncc(c1)[C@@H](NC(=O)c1ccccc1C)C
Physiochemical Properties
Formula: C14H17N3O
Mol.Weight: 243.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 70.75
TPSA: 46.92

Lipophilicity
ILOGP: 2.43
XLOGP3: 1.77
WLOGP: 1.90

MLOGP:1.74
Silicos ITLogP: 2.07
Consensus LogP:1.98

Water solubility
ESOL
LogS: -2.65
Solubility(mg/ml): 0.542000
Solubility(mol/l): 0.002230
Class: Soluble

Ali
LogS: -2.37
Solubility(mg/ml): 1.030000
Solubility(mol/l): 0.004230
Class: Soluble

SilicosIT
LogS: -4.14
Solubility(mg/ml): 0.017500
Solubility(mol/l): 0.000072
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.53
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.32
9322787

O=C(N[C@@H](c1ccccc1)C)Nc1cccnc1
Physiochemical Properties
Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 71.03
TPSA: 54.02

Lipophilicity
ILOGP: 2.36
XLOGP3: 1.75
WLOGP: 2.45

MLOGP:1.70
Silicos ITLogP: 1.81
Consensus LogP:2.01

Water solubility
ESOL
LogS: -2.60
Solubility(mg/ml): 0.604000
Solubility(mol/l): 0.002500
Class: Soluble

Ali
LogS: -2.50
Solubility(mg/ml): 0.760000
Solubility(mol/l): 0.003150
Class: Soluble

SilicosIT
LogS: -5.04
Solubility(mg/ml): 0.002220
Solubility(mol/l): 0.000009
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.53
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.52
49375134

Cc1ccc(cn1)C(=O)Nc1cccc(c1F)F
Physiochemical Properties
Formula: C13H10F2N2O
Mol.Weight: 248.23
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 63.33
TPSA: 41.99

Lipophilicity
ILOGP: 2.34
XLOGP3: 2.29
WLOGP: 3.57

MLOGP:2.54
Silicos ITLogP: 3.37
Consensus LogP:2.82

Water solubility
ESOL
LogS: -3.12
Solubility(mg/ml): 0.190000
Solubility(mol/l): 0.000764
Class: Soluble

Ali
LogS: -2.81
Solubility(mg/ml): 0.385000
Solubility(mol/l): 0.001550
Class: Soluble

SilicosIT
LogS: -5.49
Solubility(mg/ml): 0.000796
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.19
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.89
71166805

Clc1ccc(c(c1)F)c1[n-]c2c(n1)ccnc2
Physiochemical Properties
Formula: C12H6ClFN3
Mol.Weight: 246.65
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 0
MR: 63.26
TPSA: 38.67

Lipophilicity
ILOGP: 1.58
XLOGP3: 2.81
WLOGP: 3.47

MLOGP:2.60
Silicos ITLogP: 4.04
Consensus LogP:2.90

Water solubility
ESOL
LogS: -3.73
Solubility(mg/ml): 0.046300
Solubility(mol/l): 0.000188
Class: Soluble

Ali
LogS: -3.28
Solubility(mg/ml): 0.130000
Solubility(mol/l): 0.000526
Class: Soluble

SilicosIT
LogS: -5.96
Solubility(mg/ml): 0.000273
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.81
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.07
798226

COc1ccc(cc1)c1nc(c(n1[O-])C(=O)C)C
Physiochemical Properties
Formula: C13H13N2O3
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 68.08
TPSA: 67.18

Lipophilicity
ILOGP: 2.52
XLOGP3: 2.69
WLOGP: 2.42

MLOGP:1.18
Silicos ITLogP: 1.84
Consensus LogP:2.13

Water solubility
ESOL
LogS: -3.31
Solubility(mg/ml): 0.120000
Solubility(mol/l): 0.000490
Class: Soluble

Ali
LogS: -3.75
Solubility(mg/ml): 0.043300
Solubility(mol/l): 0.000176
Class: Soluble

SilicosIT
LogS: -3.21
Solubility(mg/ml): 0.152000
Solubility(mol/l): 0.000618
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.89
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.59
23441962

N#Cc1ccsc1NC(=O)c1ccc(nc1)C
Physiochemical Properties
Formula: C12H9N3OS
Mol.Weight: 243.28
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 66.01
TPSA: 94.02

Lipophilicity
ILOGP: 1.86
XLOGP3: 2.37
WLOGP: 2.38

MLOGP:0.58
Silicos ITLogP: 3.18
Consensus LogP:2.07

Water solubility
ESOL
LogS: -3.12
Solubility(mg/ml): 0.184000
Solubility(mol/l): 0.000755
Class: Soluble

Ali
LogS: -3.98
Solubility(mg/ml): 0.025200
Solubility(mol/l): 0.000104
Class: Soluble

SilicosIT
LogS: -4.29
Solubility(mg/ml): 0.012400
Solubility(mol/l): 0.000051
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -6.10
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.40
97036372

N#Cc1cc(F)ccc1NC(=O)NC1CCCC1
Physiochemical Properties
Formula: C13H14FN3O
Mol.Weight: 247.27
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 65.73
TPSA: 64.92

Lipophilicity
ILOGP: 2.58
XLOGP3: 2.57
WLOGP: 2.99

MLOGP:2.00
Silicos ITLogP: 2.08
Consensus LogP:2.44

Water solubility
ESOL
LogS: -2.97
Solubility(mg/ml): 0.262000
Solubility(mol/l): 0.001060
Class: Soluble

Ali
LogS: -3.58
Solubility(mg/ml): 0.064800
Solubility(mol/l): 0.000262
Class: Soluble

SilicosIT
LogS: -3.98
Solubility(mg/ml): 0.026000
Solubility(mol/l): 0.000105
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.98
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.18
3908675

O=C(c1noc(c1)C1CC1)NCc1ccccc1
Physiochemical Properties
Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 66.45
TPSA: 55.13

Lipophilicity
ILOGP: 2.29
XLOGP3: 2.05
WLOGP: 2.27

MLOGP:1.74
Silicos ITLogP: 2.79
Consensus LogP:2.23

Water solubility
ESOL
LogS: -2.76
Solubility(mg/ml): 0.425000
Solubility(mol/l): 0.001750
Class: Soluble

Ali
LogS: -2.84
Solubility(mg/ml): 0.353000
Solubility(mol/l): 0.001460
Class: Soluble

SilicosIT
LogS: -4.77
Solubility(mg/ml): 0.004140
Solubility(mol/l): 0.000017
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.32
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61
75913865

Cc1cc(cc(c1)C)NC(=O)c1nnc(n1C)C
Physiochemical Properties
Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 70.40
TPSA: 59.81

Lipophilicity
ILOGP: 2.53
XLOGP3: 1.72
WLOGP: 1.80

MLOGP:1.72
Silicos ITLogP: 1.96
Consensus LogP:1.95

Water solubility
ESOL
LogS: -2.69
Solubility(mg/ml): 0.496000
Solubility(mol/l): 0.002030
Class: Soluble

Ali
LogS: -2.59
Solubility(mg/ml): 0.625000
Solubility(mol/l): 0.002560
Class: Soluble

SilicosIT
LogS: -4.11
Solubility(mg/ml): 0.019000
Solubility(mol/l): 0.000078
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.57
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.26
96231931

O=C(c1n[nH]c2c1CCCCC2)Nc1nc[nH]n1
Physiochemical Properties
Formula: C11H14N6O
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.45
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 64.98
TPSA: 99.35

Lipophilicity
ILOGP: 0.18
XLOGP3: 1.55
WLOGP: 0.86

MLOGP:0.82
Silicos ITLogP: 1.68
Consensus LogP:1.02

Water solubility
ESOL
LogS: -2.56
Solubility(mg/ml): 0.684000
Solubility(mol/l): 0.002780
Class: Soluble

Ali
LogS: -3.25
Solubility(mg/ml): 0.140000
Solubility(mol/l): 0.000568
Class: Soluble

SilicosIT
LogS: -3.61
Solubility(mg/ml): 0.060200
Solubility(mol/l): 0.000244
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.70
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.71
3908899

CCCc1onc(c1)C(=O)NCc1ccccc1
Physiochemical Properties
Formula: C14H16N2O2
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 68.57
TPSA: 55.13

Lipophilicity
ILOGP: 2.97
XLOGP3: 2.66
WLOGP: 2.41

MLOGP:1.74
Silicos ITLogP: 3.02
Consensus LogP:2.56

Water solubility
ESOL
LogS: -3.09
Solubility(mg/ml): 0.200000
Solubility(mol/l): 0.000819
Class: Soluble

Ali
LogS: -3.47
Solubility(mg/ml): 0.082900
Solubility(mol/l): 0.000339
Class: Soluble

SilicosIT
LogS: -5.36
Solubility(mg/ml): 0.001060
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.90
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.67
44586034

N#Cc1c(cccc1F)NC(=O)c1onc(c1)C
Physiochemical Properties
Formula: C12H8FN3O2
Mol.Weight: 245.21
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 60.36
TPSA: 78.92

Lipophilicity
ILOGP: 2.01
XLOGP3: 2.31
WLOGP: 2.48

MLOGP:0.97
Silicos ITLogP: 2.36
Consensus LogP:2.02

Water solubility
ESOL
LogS: -3.07
Solubility(mg/ml): 0.209000
Solubility(mol/l): 0.000851
Class: Soluble

Ali
LogS: -3.61
Solubility(mg/ml): 0.060800
Solubility(mol/l): 0.000248
Class: Soluble

SilicosIT
LogS: -4.51
Solubility(mg/ml): 0.007490
Solubility(mol/l): 0.000031
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.16
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.41
36737855

N#Cc1cc(N)ccc1NC(=O)c1cccnc1
Physiochemical Properties
Formula: C13H10N4O
Mol.Weight: 238.24
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 67.57
TPSA: 91.80

Lipophilicity
ILOGP: 1.52
XLOGP3: 1.48
WLOGP: 1.60

MLOGP:0.25
Silicos ITLogP: 1.32
Consensus LogP:1.24

Water solubility
ESOL
LogS: -2.54
Solubility(mg/ml): 0.679000
Solubility(mol/l): 0.002850
Class: Soluble

Ali
LogS: -3.01
Solubility(mg/ml): 0.230000
Solubility(mol/l): 0.000967
Class: Soluble

SilicosIT
LogS: -4.28
Solubility(mg/ml): 0.012600
Solubility(mol/l): 0.000053
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.70
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.83
37760558

N#Cc1ccccc1NC(=O)c1ncccc1O
Physiochemical Properties
Formula: C13H9N3O2
Mol.Weight: 239.23
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 65.19
TPSA: 86.01

Lipophilicity
ILOGP: 1.61
XLOGP3: 2.49
WLOGP: 1.72

MLOGP:0.25
Silicos ITLogP: 1.56
Consensus LogP:1.53

Water solubility
ESOL
LogS: -3.19
Solubility(mg/ml): 0.155000
Solubility(mol/l): 0.000650
Class: Soluble

Ali
LogS: -3.94
Solubility(mg/ml): 0.027400
Solubility(mol/l): 0.000114
Class: Soluble

SilicosIT
LogS: -4.06
Solubility(mg/ml): 0.020800
Solubility(mol/l): 0.000087
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.99
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.97
97379534

O=C(c1cc2n(c1)cccc2)/N=c/1\[nH]ncn1C
Physiochemical Properties
Formula: C12H11N5O
Mol.Weight: 241.25
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.08
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 65.13
TPSA: 67.45

Lipophilicity
ILOGP: 1.79
XLOGP3: 1.69
WLOGP: 0.74

MLOGP:0.81
Silicos ITLogP: 1.08
Consensus LogP:1.22

Water solubility
ESOL
LogS: -2.84
Solubility(mg/ml): 0.346000
Solubility(mol/l): 0.001430
Class: Soluble

Ali
LogS: -2.72
Solubility(mg/ml): 0.458000
Solubility(mol/l): 0.001900
Class: Soluble

SilicosIT
LogS: -3.01
Solubility(mg/ml): 0.236000
Solubility(mol/l): 0.000977
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.57
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.42
37760605

O=C(c1ncccc1O)Nc1cccc(c1C)C
Physiochemical Properties
Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 70.41
TPSA: 62.22

Lipophilicity
ILOGP: 1.60
XLOGP3: 2.95
WLOGP: 2.47

MLOGP:1.42
Silicos ITLogP: 2.55
Consensus LogP:2.20

Water solubility
ESOL
LogS: -3.50
Solubility(mg/ml): 0.077300
Solubility(mol/l): 0.000319
Class: Soluble

Ali
LogS: -3.92
Solubility(mg/ml): 0.029200
Solubility(mol/l): 0.000120
Class: Soluble

SilicosIT
LogS: -4.75
Solubility(mg/ml): 0.004330
Solubility(mol/l): 0.000018
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.68
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.95
47554246

COc1ncccc1NC(=O)c1ccc(s1)C
Physiochemical Properties
Formula: C12H12N2O2S
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 67.79
TPSA: 79.46

Lipophilicity
ILOGP: 2.86
XLOGP3: 2.41
WLOGP: 2.52

MLOGP:1.33
Silicos ITLogP: 3.21
Consensus LogP:2.47

Water solubility
ESOL
LogS: -3.11
Solubility(mg/ml): 0.192000
Solubility(mol/l): 0.000772
Class: Soluble

Ali
LogS: -3.72
Solubility(mg/ml): 0.047200
Solubility(mol/l): 0.000190
Class: Soluble

SilicosIT
LogS: -4.33
Solubility(mg/ml): 0.011600
Solubility(mol/l): 0.000047
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -6.10
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.37
64555315

Cc1cccc(c1)NC(=O)c1onc(c1)C(C)C
Physiochemical Properties
Formula: C14H16N2O2
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 70.26
TPSA: 55.13

Lipophilicity
ILOGP: 2.63
XLOGP3: 3.06
WLOGP: 3.17

MLOGP:2.00
Silicos ITLogP: 2.98
Consensus LogP:2.77

Water solubility
ESOL
LogS: -3.47
Solubility(mg/ml): 0.082700
Solubility(mol/l): 0.000338
Class: Soluble

Ali
LogS: -3.88
Solubility(mg/ml): 0.031900
Solubility(mol/l): 0.000131
Class: Soluble

SilicosIT
LogS: -4.97
Solubility(mg/ml): 0.002610
Solubility(mol/l): 0.000011
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.62
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.54
36736831

Cn1ncc(c1)C(=O)Nc1c(N)ccc(c1C)C
Physiochemical Properties
Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 72.04
TPSA: 72.94

Lipophilicity
ILOGP: 2.15
XLOGP3: 1.12
WLOGP: 1.69

MLOGP:1.18
Silicos ITLogP: 1.28
Consensus LogP:1.48

Water solubility
ESOL
LogS: -2.31
Solubility(mg/ml): 1.180000
Solubility(mol/l): 0.004850
Class: Soluble

Ali
LogS: -2.25
Solubility(mg/ml): 1.390000
Solubility(mol/l): 0.005690
Class: Soluble

SilicosIT
LogS: -3.74
Solubility(mg/ml): 0.044800
Solubility(mol/l): 0.000183
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.99
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.95
52842503

Cc1ccc(cc1)n1c(C)nc2c1ccc(c2)N
Physiochemical Properties
Formula: C15H15N3
Mol.Weight: 237.30
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.13
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 1
MR: 75.41
TPSA: 43.84

Lipophilicity
ILOGP: 2.35
XLOGP3: 3.18
WLOGP: 3.23

MLOGP:2.72
Silicos ITLogP: 2.74
Consensus LogP:2.84

Water solubility
ESOL
LogS: -3.87
Solubility(mg/ml): 0.032400
Solubility(mol/l): 0.000136
Class: Soluble

Ali
LogS: -3.77
Solubility(mg/ml): 0.040100
Solubility(mol/l): 0.000169
Class: Soluble

SilicosIT
LogS: -5.03
Solubility(mg/ml): 0.002240
Solubility(mol/l): 0.000009
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.49
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.10
32924443

Cc1ccc(cc1)n1nnc(c1)C(=O)N(C)C
Physiochemical Properties
Formula: C12H14N4O
Mol.Weight: 230.27
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 0
MR: 64.22
TPSA: 51.02

Lipophilicity
ILOGP: 2.37
XLOGP3: 1.51
WLOGP: 1.28

MLOGP:1.45
Silicos ITLogP: 0.89
Consensus LogP:1.50

Water solubility
ESOL
LogS: -2.50
Solubility(mg/ml): 0.729000
Solubility(mol/l): 0.003160
Class: Soluble

Ali
LogS: -2.19
Solubility(mg/ml): 1.490000
Solubility(mol/l): 0.006460
Class: Soluble

SilicosIT
LogS: -3.01
Solubility(mg/ml): 0.226000
Solubility(mol/l): 0.000979
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.63
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.32
283714

Cc1csc(n1)NC(=O)c1cccnc1
Physiochemical Properties
Formula: C10H9N3OS
Mol.Weight: 219.26
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 59.09
TPSA: 83.12

Lipophilicity
ILOGP: 1.39
XLOGP3: 1.45
WLOGP: 1.91

MLOGP:0.49
Silicos ITLogP: 2.67
Consensus LogP:1.58

Water solubility
ESOL
LogS: -2.46
Solubility(mg/ml): 0.764000
Solubility(mol/l): 0.003490
Class: Soluble

Ali
LogS: -2.80
Solubility(mg/ml): 0.346000
Solubility(mol/l): 0.001580
Class: Soluble

SilicosIT
LogS: -3.83
Solubility(mg/ml): 0.032100
Solubility(mol/l): 0.000147
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.61
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.20
31343408

O=C(c1cccnc1)Nc1ccc2c(c1)CCO2
Physiochemical Properties
Formula: C14H12N2O2
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 67.80
TPSA: 51.22

Lipophilicity
ILOGP: 2.04
XLOGP3: 1.69
WLOGP: 2.08

MLOGP:1.42
Silicos ITLogP: 2.59
Consensus LogP:1.96

Water solubility
ESOL
LogS: -2.69
Solubility(mg/ml): 0.491000
Solubility(mol/l): 0.002040
Class: Soluble

Ali
LogS: -2.38
Solubility(mg/ml): 1.000000
Solubility(mol/l): 0.004160
Class: Soluble

SilicosIT
LogS: -4.84
Solubility(mg/ml): 0.003470
Solubility(mol/l): 0.000015
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -6.57
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.94
37363580

O=C(c1cnn(c1)c1ccccc1)c1ccccc1
Physiochemical Properties
Formula: C16H12N2O
Mol.Weight: 248.28
Heavy atoms: 19
Aromatic heavy atoms:17
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 0
MR: 73.44
TPSA: 34.89

Lipophilicity
ILOGP: 2.55
XLOGP3: 3.23
WLOGP: 3.10

MLOGP:2.46
Silicos ITLogP: 2.93
Consensus LogP:2.85

Water solubility
ESOL
LogS: -3.88
Solubility(mg/ml): 0.032900
Solubility(mol/l): 0.000132
Class: Soluble

Ali
LogS: -3.64
Solubility(mg/ml): 0.057400
Solubility(mol/l): 0.000231
Class: Soluble

SilicosIT
LogS: -5.40
Solubility(mg/ml): 0.000993
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: No
Log kp: -5.52
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.92
38037417

Cc1nccc(n1)CN[C@@H](c1ccccc1)C
Physiochemical Properties
Formula: C14H17N3
Mol.Weight: 227.30
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.29
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 68.87
TPSA: 37.81

Lipophilicity
ILOGP: 2.75
XLOGP3: 1.90
WLOGP: 2.16

MLOGP:1.55
Silicos ITLogP: 3.02
Consensus LogP:2.27

Water solubility
ESOL
LogS: -2.70
Solubility(mg/ml): 0.449000
Solubility(mol/l): 0.001970
Class: Soluble

Ali
LogS: -2.32
Solubility(mg/ml): 1.100000
Solubility(mol/l): 0.004820
Class: Soluble

SilicosIT
LogS: -5.46
Solubility(mg/ml): 0.000795
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.34
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39
89200939

O=C(c1nc2n(c1)cccc2)C#Cc1ccccc1
Physiochemical Properties
Formula: C16H10N2O
Mol.Weight: 246.26
Heavy atoms: 19
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 0
MR: 72.84
TPSA: 34.37

Lipophilicity
ILOGP: 2.95
XLOGP3: 4.03
WLOGP: 2.65

MLOGP:2.01
Silicos ITLogP: 2.74
Consensus LogP:2.88

Water solubility
ESOL
LogS: -4.42
Solubility(mg/ml): 0.009280
Solubility(mol/l): 0.000038
Class: Moderately soluble

Ali
LogS: -4.45
Solubility(mg/ml): 0.008640
Solubility(mol/l): 0.000035
Class: Moderately soluble

SilicosIT
LogS: -4.64
Solubility(mg/ml): 0.005640
Solubility(mol/l): 0.000023
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -4.94
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 2
Synthetic Accessibility: 2.57
22211559

Nc1ccc(c(c1)NC(=O)c1ccc(nc1)C)F
Physiochemical Properties
Formula: C13H12FN3O
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 67.78
TPSA: 68.01

Lipophilicity
ILOGP: 1.91
XLOGP3: 1.51
WLOGP: 2.60

MLOGP:1.56
Silicos ITLogP: 2.23
Consensus LogP:1.96

Water solubility
ESOL
LogS: -2.61
Solubility(mg/ml): 0.606000
Solubility(mol/l): 0.002470
Class: Soluble

Ali
LogS: -2.55
Solubility(mg/ml): 0.697000
Solubility(mol/l): 0.002840
Class: Soluble

SilicosIT
LogS: -4.86
Solubility(mg/ml): 0.003420
Solubility(mol/l): 0.000014
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.72
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.03
49444069

O=C(N1CC[NH+]2[C@H](C1)CCC2)Nc1ccccn1
Physiochemical Properties
Formula: C13H19N4O
Mol.Weight: 247.32
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.54
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 78.14
TPSA: 49.67

Lipophilicity
ILOGP: 1.91
XLOGP3: 0.74
WLOGP: -0.98

MLOGP:-2.43
Silicos ITLogP: 0.28
Consensus LogP:-0.10

Water solubility
ESOL
LogS: -1.89
Solubility(mg/ml): 3.200000
Solubility(mol/l): 0.012900
Class: Very soluble

Ali
LogS: -1.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.043400
Class: Very soluble

SilicosIT
LogS: -2.41
Solubility(mg/ml): 0.958000
Solubility(mol/l): 0.003870
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.28
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.13
52842771

Clc1ccc(cc1)n1cnc2c1ccc(c2)N
Physiochemical Properties
Formula: C13H10ClN3
Mol.Weight: 243.69
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 1
MR: 70.48
TPSA: 43.84

Lipophilicity
ILOGP: 2.09
XLOGP3: 3.04
WLOGP: 3.27

MLOGP:2.73
Silicos ITLogP: 2.40
Consensus LogP:2.70

Water solubility
ESOL
LogS: -3.85
Solubility(mg/ml): 0.034200
Solubility(mol/l): 0.000140
Class: Soluble

Ali
LogS: -3.63
Solubility(mg/ml): 0.057600
Solubility(mol/l): 0.000236
Class: Soluble

SilicosIT
LogS: -4.87
Solubility(mg/ml): 0.003320
Solubility(mol/l): 0.000014
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.63
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.92
37859091

O=C(CNc1ncccn1)NCc1ccccc1
Physiochemical Properties
Formula: C13H14N4O
Mol.Weight: 242.28
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 68.44
TPSA: 66.91

Lipophilicity
ILOGP: 1.88
XLOGP3: 1.36
WLOGP: 0.86

MLOGP:0.60
Silicos ITLogP: 1.44
Consensus LogP:1.23

Water solubility
ESOL
LogS: -2.30
Solubility(mg/ml): 1.220000
Solubility(mol/l): 0.005060
Class: Soluble

Ali
LogS: -2.37
Solubility(mg/ml): 1.040000
Solubility(mol/l): 0.004290
Class: Soluble

SilicosIT
LogS: -5.04
Solubility(mg/ml): 0.002220
Solubility(mol/l): 0.000009
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.81
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.76
83658886

C1Cc2cc3ccccc3cc2[C@H](N1)c1[nH]cc[nH+]1
Physiochemical Properties
Formula: C16H16N3
Mol.Weight: 250.32
Heavy atoms: 19
Aromatic heavy atoms:15
Fraction Csp3: 0.19
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 3
MR: 80.82
TPSA: 41.96

Lipophilicity
ILOGP: 2.30
XLOGP3: 2.45
WLOGP: 1.51

MLOGP:1.89
Silicos ITLogP: 3.55
Consensus LogP:2.34

Water solubility
ESOL
LogS: -3.45
Solubility(mg/ml): 0.088100
Solubility(mol/l): 0.000352
Class: Soluble

Ali
LogS: -2.97
Solubility(mg/ml): 0.265000
Solubility(mol/l): 0.001060
Class: Soluble

SilicosIT
LogS: -6.08
Solubility(mg/ml): 0.000206
Solubility(mol/l): 0.000001
Class: Poorly soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.09
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.55
3337503

O=C(c1ccccc1)OCC(=O)c1ccc[nH]1
Physiochemical Properties
Formula: C13H11NO3
Mol.Weight: 229.23
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.08
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 61.79
TPSA: 59.16

Lipophilicity
ILOGP: 1.88
XLOGP3: 2.31
WLOGP: 2.05

MLOGP:0.99
Silicos ITLogP: 2.69
Consensus LogP:1.98

Water solubility
ESOL
LogS: -2.87
Solubility(mg/ml): 0.313000
Solubility(mol/l): 0.001360
Class: Soluble

Ali
LogS: -3.19
Solubility(mg/ml): 0.148000
Solubility(mol/l): 0.000645
Class: Soluble

SilicosIT
LogS: -4.17
Solubility(mg/ml): 0.015300
Solubility(mol/l): 0.000067
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.06
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.97
378026

Fc1ccc(cc1)NC(=O)n1nc(cc1C)C
Physiochemical Properties
Formula: C12H12FN3O
Mol.Weight: 233.24
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 62.79
TPSA: 46.92

Lipophilicity
ILOGP: 2.03
XLOGP3: 2.40
WLOGP: 2.95

MLOGP:2.69
Silicos ITLogP: 1.93
Consensus LogP:2.40

Water solubility
ESOL
LogS: -3.08
Solubility(mg/ml): 0.194000
Solubility(mol/l): 0.000834
Class: Soluble

Ali
LogS: -3.03
Solubility(mg/ml): 0.219000
Solubility(mol/l): 0.000940
Class: Soluble

SilicosIT
LogS: -3.99
Solubility(mg/ml): 0.024000
Solubility(mol/l): 0.000103
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.02
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.27
36804501

Cn1cc[nH+]c1CNc1cccc(c1C)Cl
Physiochemical Properties
Formula: C12H15ClN3
Mol.Weight: 236.72
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 2
MR: 68.15
TPSA: 31.10

Lipophilicity
ILOGP: 2.59
XLOGP3: 2.52
WLOGP: 2.07

MLOGP:1.86
Silicos ITLogP: 2.61
Consensus LogP:2.33

Water solubility
ESOL
LogS: -3.21
Solubility(mg/ml): 0.147000
Solubility(mol/l): 0.000622
Class: Soluble

Ali
LogS: -2.82
Solubility(mg/ml): 0.359000
Solubility(mol/l): 0.001520
Class: Soluble

SilicosIT
LogS: -4.78
Solubility(mg/ml): 0.003920
Solubility(mol/l): 0.000017
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.95
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.01
394190

Cc1cc(C)nc(n1)Nc1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C13H13N5
Mol.Weight: 239.28
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.15
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 71.16
TPSA: 66.49

Lipophilicity
ILOGP: 1.64
XLOGP3: 2.55
WLOGP: 2.71

MLOGP:1.74
Silicos ITLogP: 2.63
Consensus LogP:2.25

Water solubility
ESOL
LogS: -3.41
Solubility(mg/ml): 0.092100
Solubility(mol/l): 0.000385
Class: Soluble

Ali
LogS: -3.59
Solubility(mg/ml): 0.061000
Solubility(mol/l): 0.000255
Class: Soluble

SilicosIT
LogS: -5.52
Solubility(mg/ml): 0.000729
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.95
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.00
71783384

N#C[C@H](Cn1nc(c(c1)c1ccccc1F)C)C
Physiochemical Properties
Formula: C14H14FN3
Mol.Weight: 243.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 0
MR: 68.02
TPSA: 41.61

Lipophilicity
ILOGP: 2.23
XLOGP3: 2.55
WLOGP: 3.58

MLOGP:2.31
Silicos ITLogP: 3.25
Consensus LogP:2.78

Water solubility
ESOL
LogS: -3.21
Solubility(mg/ml): 0.150000
Solubility(mol/l): 0.000618
Class: Soluble

Ali
LogS: -3.07
Solubility(mg/ml): 0.207000
Solubility(mol/l): 0.000849
Class: Soluble

SilicosIT
LogS: -4.53
Solubility(mg/ml): 0.007250
Solubility(mol/l): 0.000030
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.97
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.71
83378832

Nc1ccc(cc1)CNc1ccc2c(c1)cccc2
Physiochemical Properties
Formula: C17H16N2
Mol.Weight: 248.32
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.06
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 2
MR: 82.15
TPSA: 38.05

Lipophilicity
ILOGP: 2.34
XLOGP3: 3.97
WLOGP: 3.70

MLOGP:3.50
Silicos ITLogP: 3.40
Consensus LogP:3.38

Water solubility
ESOL
LogS: -4.31
Solubility(mg/ml): 0.012300
Solubility(mol/l): 0.000049
Class: Moderately soluble

Ali
LogS: -4.47
Solubility(mg/ml): 0.008420
Solubility(mol/l): 0.000034
Class: Moderately soluble

SilicosIT
LogS: -6.69
Solubility(mg/ml): 0.000050
Solubility(mol/l): 0.000000
Class: Poorly soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: No
Log kp: -5.00
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 1
Leadlikeness: 2
Synthetic Accessibility: 1.33
3613033

Fc1ccc(c(c1)F)NC(=O)c1cnc(cn1)C
Physiochemical Properties
Formula: C12H9F2N3O
Mol.Weight: 249.22
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 61.13
TPSA: 54.88

Lipophilicity
ILOGP: 1.81
XLOGP3: 1.55
WLOGP: 2.97

MLOGP:1.42
Silicos ITLogP: 2.83
Consensus LogP:2.12

Water solubility
ESOL
LogS: -2.66
Solubility(mg/ml): 0.549000
Solubility(mol/l): 0.002200
Class: Soluble

Ali
LogS: -2.31
Solubility(mg/ml): 1.210000
Solubility(mol/l): 0.004870
Class: Soluble

SilicosIT
LogS: -5.12
Solubility(mg/ml): 0.001890
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.72
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.12
54937852

Cc1ccnc(c1)n1ncc(c1)c1ccccc1
Physiochemical Properties
Formula: C15H13N3
Mol.Weight: 235.28
Heavy atoms: 18
Aromatic heavy atoms:17
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 0
MR: 71.76
TPSA: 30.71

Lipophilicity
ILOGP: 2.82
XLOGP3: 3.15
WLOGP: 3.24

MLOGP:2.69
Silicos ITLogP: 2.99
Consensus LogP:2.98

Water solubility
ESOL
LogS: -3.85
Solubility(mg/ml): 0.033200
Solubility(mol/l): 0.000141
Class: Soluble

Ali
LogS: -3.46
Solubility(mg/ml): 0.080700
Solubility(mol/l): 0.000343
Class: Soluble

SilicosIT
LogS: -5.47
Solubility(mg/ml): 0.000805
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.50
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.53
73436783

Cc1ccc(cn1)C(=O)Oc1ccc(c(c1)C)C
Physiochemical Properties
Formula: C15H15NO2
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 0
MR: 70.54
TPSA: 39.19

Lipophilicity
ILOGP: 2.82
XLOGP3: 3.39
WLOGP: 3.23

MLOGP:2.66
Silicos ITLogP: 3.85
Consensus LogP:3.19

Water solubility
ESOL
LogS: -3.77
Solubility(mg/ml): 0.041300
Solubility(mol/l): 0.000171
Class: Soluble

Ali
LogS: -3.89
Solubility(mg/ml): 0.030900
Solubility(mol/l): 0.000128
Class: Soluble

SilicosIT
LogS: -5.40
Solubility(mg/ml): 0.000963
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.36
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.08
77020384

Cc1ncc(c(n1)N)C(=O)Nc1scc(n1)C
Physiochemical Properties
Formula: C10H11N5OS
Mol.Weight: 249.29
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 66.25
TPSA: 122.03

Lipophilicity
ILOGP: 1.40
XLOGP3: 1.41
WLOGP: 1.20

MLOGP:-0.07
Silicos ITLogP: 1.91
Consensus LogP:1.17

Water solubility
ESOL
LogS: -2.55
Solubility(mg/ml): 0.695000
Solubility(mol/l): 0.002790
Class: Soluble

Ali
LogS: -3.58
Solubility(mg/ml): 0.066000
Solubility(mol/l): 0.000265
Class: Soluble

SilicosIT
LogS: -3.49
Solubility(mg/ml): 0.081000
Solubility(mol/l): 0.000325
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.82
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61
3908888

CCCc1onc(c1)C(=O)NCc1cccnc1
Physiochemical Properties
Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 66.36
TPSA: 68.02

Lipophilicity
ILOGP: 2.58
XLOGP3: 1.59
WLOGP: 1.80

MLOGP:0.64
Silicos ITLogP: 2.48
Consensus LogP:1.82

Water solubility
ESOL
LogS: -2.42
Solubility(mg/ml): 0.935000
Solubility(mol/l): 0.003810
Class: Soluble

Ali
LogS: -2.63
Solubility(mg/ml): 0.576000
Solubility(mol/l): 0.002350
Class: Soluble

SilicosIT
LogS: -4.99
Solubility(mg/ml): 0.002500
Solubility(mol/l): 0.000010
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.67
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.65
50212618

Nc1ccc(cn1)C(=O)Nc1scc(n1)C
Physiochemical Properties
Formula: C10H10N4OS
Mol.Weight: 234.28
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 63.49
TPSA: 109.14

Lipophilicity
ILOGP: 1.16
XLOGP3: 1.10
WLOGP: 1.50

MLOGP:0.33
Silicos ITLogP: 1.95
Consensus LogP:1.21

Water solubility
ESOL
LogS: -2.30
Solubility(mg/ml): 1.180000
Solubility(mol/l): 0.005060
Class: Soluble

Ali
LogS: -2.98
Solubility(mg/ml): 0.243000
Solubility(mol/l): 0.001040
Class: Soluble

SilicosIT
LogS: -3.48
Solubility(mg/ml): 0.078500
Solubility(mol/l): 0.000335
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.95
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.34
77595029

COc1ccc(cc1)c1nc(c([nH]1)C(C)C)C#N
Physiochemical Properties
Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 69.81
TPSA: 61.70

Lipophilicity
ILOGP: 2.60
XLOGP3: 2.91
WLOGP: 3.08

MLOGP:1.19
Silicos ITLogP: 3.54
Consensus LogP:2.66

Water solubility
ESOL
LogS: -3.42
Solubility(mg/ml): 0.091000
Solubility(mol/l): 0.000377
Class: Soluble

Ali
LogS: -3.87
Solubility(mg/ml): 0.032800
Solubility(mol/l): 0.000136
Class: Soluble

SilicosIT
LogS: -4.80
Solubility(mg/ml): 0.003860
Solubility(mol/l): 0.000016
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.71
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.42
6503591

Cc1ccc(cc1)c1n[nH]c(n1)c1cccnc1
Physiochemical Properties
Formula: C14H12N4
Mol.Weight: 236.27
Heavy atoms: 18
Aromatic heavy atoms:17
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 70.02
TPSA: 54.46

Lipophilicity
ILOGP: 1.77
XLOGP3: 2.60
WLOGP: 2.84

MLOGP:1.85
Silicos ITLogP: 3.48
Consensus LogP:2.51

Water solubility
ESOL
LogS: -3.51
Solubility(mg/ml): 0.073100
Solubility(mol/l): 0.000309
Class: Soluble

Ali
LogS: -3.39
Solubility(mg/ml): 0.095600
Solubility(mol/l): 0.000405
Class: Soluble

SilicosIT
LogS: -5.92
Solubility(mg/ml): 0.000285
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.90
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.35
13007299

COc1ccc(cc1)NC(=O)c1nccnc1N
Physiochemical Properties
Formula: C12H12N4O2
Mol.Weight: 244.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 67.14
TPSA: 90.13

Lipophilicity
ILOGP: 1.79
XLOGP3: 1.13
WLOGP: 1.14

MLOGP:-0.08
Silicos ITLogP: 0.81
Consensus LogP:0.96

Water solubility
ESOL
LogS: -2.30
Solubility(mg/ml): 1.240000
Solubility(mol/l): 0.005060
Class: Soluble

Ali
LogS: -2.62
Solubility(mg/ml): 0.591000
Solubility(mol/l): 0.002420
Class: Soluble

SilicosIT
LogS: -3.94
Solubility(mg/ml): 0.027700
Solubility(mol/l): 0.000114
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.99
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.05
37485506

O=C(c1ccc(nn1)Cl)NC1CCCC1
Physiochemical Properties
Formula: C10H12ClN3O
Mol.Weight: 225.67
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 57.15
TPSA: 54.88

Lipophilicity
ILOGP: 1.90
XLOGP3: 1.69
WLOGP: 1.80

MLOGP:1.40
Silicos ITLogP: 2.02
Consensus LogP:1.76

Water solubility
ESOL
LogS: -2.40
Solubility(mg/ml): 0.895000
Solubility(mol/l): 0.003960
Class: Soluble

Ali
LogS: -2.46
Solubility(mg/ml): 0.787000
Solubility(mol/l): 0.003490
Class: Soluble

SilicosIT
LogS: -3.43
Solubility(mg/ml): 0.083100
Solubility(mol/l): 0.000368
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.48
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.87
35038447

c1ccc(cc1)NCc1ccc(cc1)n1cncc1
Physiochemical Properties
Formula: C16H15N3
Mol.Weight: 249.31
Heavy atoms: 19
Aromatic heavy atoms:17
Fraction Csp3: 0.06
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 77.36
TPSA: 29.85

Lipophilicity
ILOGP: 2.44
XLOGP3: 3.15
WLOGP: 3.14

MLOGP:2.39
Silicos ITLogP: 2.60
Consensus LogP:2.75

Water solubility
ESOL
LogS: -3.77
Solubility(mg/ml): 0.042500
Solubility(mol/l): 0.000170
Class: Soluble

Ali
LogS: -3.45
Solubility(mg/ml): 0.089100
Solubility(mol/l): 0.000357
Class: Soluble

SilicosIT
LogS: -5.91
Solubility(mg/ml): 0.000310
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.58
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.72
8747690

Cc1cc(ccc1C)NC(=O)c1cnn(c1C)C
Physiochemical Properties
Formula: C14H17N3O
Mol.Weight: 243.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 72.60
TPSA: 46.92

Lipophilicity
ILOGP: 2.46
XLOGP3: 2.20
WLOGP: 2.41

MLOGP:2.00
Silicos ITLogP: 2.50
Consensus LogP:2.31

Water solubility
ESOL
LogS: -2.99
Solubility(mg/ml): 0.250000
Solubility(mol/l): 0.001030
Class: Soluble

Ali
LogS: -2.82
Solubility(mg/ml): 0.369000
Solubility(mol/l): 0.001520
Class: Soluble

SilicosIT
LogS: -4.48
Solubility(mg/ml): 0.008000
Solubility(mol/l): 0.000033
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.22
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.00
77026192

Cc1ccc(c(n1)N)C(=O)Nc1scc(n1)C
Physiochemical Properties
Formula: C11H12N4OS
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 68.46
TPSA: 109.14

Lipophilicity
ILOGP: 1.32
XLOGP3: 2.06
WLOGP: 1.81

MLOGP:0.63
Silicos ITLogP: 2.42
Consensus LogP:1.65

Water solubility
ESOL
LogS: -2.96
Solubility(mg/ml): 0.273000
Solubility(mol/l): 0.001100
Class: Soluble

Ali
LogS: -3.98
Solubility(mg/ml): 0.026000
Solubility(mol/l): 0.000105
Class: Soluble

SilicosIT
LogS: -3.86
Solubility(mg/ml): 0.034200
Solubility(mol/l): 0.000138
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.35
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46
82657112

CN(c1ccc2c(c1)CCC[NH2+]2)c1ncccn1
Physiochemical Properties
Formula: C14H17N4
Mol.Weight: 241.31
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.29
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 77.34
TPSA: 45.63

Lipophilicity
ILOGP: 2.33
XLOGP3: 2.59
WLOGP: 1.00

MLOGP:-1.78
Silicos ITLogP: 1.99
Consensus LogP:1.23

Water solubility
ESOL
LogS: -3.33
Solubility(mg/ml): 0.113000
Solubility(mol/l): 0.000469
Class: Soluble

Ali
LogS: -3.20
Solubility(mg/ml): 0.153000
Solubility(mol/l): 0.000635
Class: Soluble

SilicosIT
LogS: -4.78
Solubility(mg/ml): 0.004000
Solubility(mol/l): 0.000017
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.93
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.11
83376159

Nc1ccc(cc1)CNc1cc(C)ccc1Cl
Physiochemical Properties
Formula: C14H15ClN2
Mol.Weight: 246.74
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 2
MR: 74.62
TPSA: 38.05

Lipophilicity
ILOGP: 2.62
XLOGP3: 3.71
WLOGP: 3.51

MLOGP:3.47
Silicos ITLogP: 3.46
Consensus LogP:3.36

Water solubility
ESOL
LogS: -4.03
Solubility(mg/ml): 0.023000
Solubility(mol/l): 0.000093
Class: Moderately soluble

Ali
LogS: -4.20
Solubility(mg/ml): 0.015600
Solubility(mol/l): 0.000063
Class: Moderately soluble

SilicosIT
LogS: -6.02
Solubility(mg/ml): 0.000235
Solubility(mol/l): 0.000001
Class: Poorly soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.17
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 1
Leadlikeness: 2
Synthetic Accessibility: 1.66
15831934

Cc1cc(NCCc2ccccc2)nc(n1)C
Physiochemical Properties
Formula: C14H17N3
Mol.Weight: 227.30
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.29
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 70.56
TPSA: 37.81

Lipophilicity
ILOGP: 2.74
XLOGP3: 3.28
WLOGP: 2.56

MLOGP:1.81
Silicos ITLogP: 3.32
Consensus LogP:2.74

Water solubility
ESOL
LogS: -3.57
Solubility(mg/ml): 0.060600
Solubility(mol/l): 0.000267
Class: Soluble

Ali
LogS: -3.75
Solubility(mg/ml): 0.040500
Solubility(mol/l): 0.000178
Class: Soluble

SilicosIT
LogS: -5.81
Solubility(mg/ml): 0.000350
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.36
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.04
570821

CCOc1ccc(cc1)CNc1ccc(cc1)O
Physiochemical Properties
Formula: C15H17NO2
Mol.Weight: 243.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 73.56
TPSA: 41.49

Lipophilicity
ILOGP: 2.70
XLOGP3: 3.38
WLOGP: 3.06

MLOGP:2.59
Silicos ITLogP: 2.96
Consensus LogP:2.94

Water solubility
ESOL
LogS: -3.64
Solubility(mg/ml): 0.055600
Solubility(mol/l): 0.000228
Class: Soluble

Ali
LogS: -3.93
Solubility(mg/ml): 0.028600
Solubility(mol/l): 0.000118
Class: Soluble

SilicosIT
LogS: -5.33
Solubility(mg/ml): 0.001130
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: No
Log kp: -5.38
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.50
432560

C1CCN(CC1)c1ncnc(c1)c1ccccc1
Physiochemical Properties
Formula: C15H17N3
Mol.Weight: 239.32
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 0
MR: 76.92
TPSA: 29.02

Lipophilicity
ILOGP: 2.76
XLOGP3: 3.17
WLOGP: 2.75

MLOGP:2.07
Silicos ITLogP: 3.02
Consensus LogP:2.76

Water solubility
ESOL
LogS: -3.68
Solubility(mg/ml): 0.049700
Solubility(mol/l): 0.000208
Class: Soluble

Ali
LogS: -3.45
Solubility(mg/ml): 0.084900
Solubility(mol/l): 0.000355
Class: Soluble

SilicosIT
LogS: -4.90
Solubility(mg/ml): 0.003010
Solubility(mol/l): 0.000013
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.51
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.08
2995956

O=C(c1cccnc1)Nc1cccc2c1nccc2
Physiochemical Properties
Formula: C15H11N3O
Mol.Weight: 249.27
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 73.75
TPSA: 54.88

Lipophilicity
ILOGP: 2.17
XLOGP3: 2.50
WLOGP: 2.69

MLOGP:1.49
Silicos ITLogP: 2.55
Consensus LogP:2.28

Water solubility
ESOL
LogS: -3.39
Solubility(mg/ml): 0.103000
Solubility(mol/l): 0.000412
Class: Soluble

Ali
LogS: -3.30
Solubility(mg/ml): 0.126000
Solubility(mol/l): 0.000504
Class: Soluble

SilicosIT
LogS: -5.85
Solubility(mg/ml): 0.000351
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.05
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.87
5006646

Cc1noc(c1)C(=O)Nc1ccc(cc1)C(=O)C
Physiochemical Properties
Formula: C13H12N2O3
Mol.Weight: 244.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 65.88
TPSA: 72.20

Lipophilicity
ILOGP: 2.26
XLOGP3: 1.62
WLOGP: 2.25

MLOGP:0.83
Silicos ITLogP: 2.33
Consensus LogP:1.86

Water solubility
ESOL
LogS: -2.56
Solubility(mg/ml): 0.668000
Solubility(mol/l): 0.002730
Class: Soluble

Ali
LogS: -2.75
Solubility(mg/ml): 0.436000
Solubility(mol/l): 0.001780
Class: Soluble

SilicosIT
LogS: -4.49
Solubility(mg/ml): 0.007980
Solubility(mol/l): 0.000033
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.64
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.27
5899690

O=C(c1ccccc1)Nc1cccc2c1nccn2
Physiochemical Properties
Formula: C15H11N3O
Mol.Weight: 249.27
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 73.75
TPSA: 54.88

Lipophilicity
ILOGP: 2.30
XLOGP3: 2.72
WLOGP: 2.69

MLOGP:1.75
Silicos ITLogP: 2.55
Consensus LogP:2.40

Water solubility
ESOL
LogS: -3.52
Solubility(mg/ml): 0.074600
Solubility(mol/l): 0.000299
Class: Soluble

Ali
LogS: -3.53
Solubility(mg/ml): 0.074200
Solubility(mol/l): 0.000298
Class: Soluble

SilicosIT
LogS: -5.85
Solubility(mg/ml): 0.000351
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.89
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.88
57517617

CC(=O)c1noc(c1)c1ccc2c(c1)CCC2
Physiochemical Properties
Formula: C14H13NO2
Mol.Weight: 227.26
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 0
MR: 64.76
TPSA: 43.10

Lipophilicity
ILOGP: 2.80
XLOGP3: 2.88
WLOGP: 3.03

MLOGP:1.91
Silicos ITLogP: 3.89
Consensus LogP:2.90

Water solubility
ESOL
LogS: -3.41
Solubility(mg/ml): 0.088400
Solubility(mol/l): 0.000389
Class: Soluble

Ali
LogS: -3.44
Solubility(mg/ml): 0.081600
Solubility(mol/l): 0.000359
Class: Soluble

SilicosIT
LogS: -4.93
Solubility(mg/ml): 0.002680
Solubility(mol/l): 0.000012
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.64
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.84
47343304

O=C(C1CC1)Nc1nnc([nH]1)c1ccccn1
Physiochemical Properties
Formula: C11H11N5O
Mol.Weight: 229.24
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 61.43
TPSA: 83.56

Lipophilicity
ILOGP: -0.30
XLOGP3: 0.07
WLOGP: 0.96

MLOGP:0.36
Silicos ITLogP: 1.50
Consensus LogP:0.52

Water solubility
ESOL
LogS: -1.52
Solubility(mg/ml): 6.920000
Solubility(mol/l): 0.030200
Class: Very soluble

Ali
LogS: -1.38
Solubility(mg/ml): 9.590000
Solubility(mol/l): 0.041800
Class: Very soluble

SilicosIT
LogS: -3.62
Solubility(mg/ml): 0.055600
Solubility(mol/l): 0.000243
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.65
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.29
870129

CC(=O)Nc1nnc([nH]1)c1ccc(cc1)C
Physiochemical Properties
Formula: C11H12N4O
Mol.Weight: 216.24
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 61.10
TPSA: 70.67

Lipophilicity
ILOGP: 0.43
XLOGP3: 1.01
WLOGP: 1.55

MLOGP:1.17
Silicos ITLogP: 2.02
Consensus LogP:1.24

Water solubility
ESOL
LogS: -2.13
Solubility(mg/ml): 1.610000
Solubility(mol/l): 0.007450
Class: Soluble

Ali
LogS: -2.08
Solubility(mg/ml): 1.780000
Solubility(mol/l): 0.008250
Class: Soluble

SilicosIT
LogS: -4.16
Solubility(mg/ml): 0.014900
Solubility(mol/l): 0.000069
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.90
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.20
50772168

CNc1ccc(nn1)C(=O)NCc1nncn1C
Physiochemical Properties
Formula: C10H13N7O
Mol.Weight: 247.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.30
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 63.66
TPSA: 97.62

Lipophilicity
ILOGP: 1.31
XLOGP3: -1.19
WLOGP: -0.77

MLOGP:-0.30
Silicos ITLogP: -0.48
Consensus LogP:-0.29

Water solubility
ESOL
LogS: -0.75
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.180000
Class: Very soluble

Ali
LogS: -0.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.430000
Class: Very soluble

SilicosIT
LogS: -3.05
Solubility(mg/ml): 0.222000
Solubility(mol/l): 0.000897
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.65
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.35
89202978

O=C(c1ccccc1)Nc1ccnc2c1[nH]cn2
Physiochemical Properties
Formula: C13H10N4O
Mol.Weight: 238.24
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 68.10
TPSA: 70.67

Lipophilicity
ILOGP: 0.89
XLOGP3: 1.59
WLOGP: 2.02

MLOGP:1.25
Silicos ITLogP: 2.08
Consensus LogP:1.57

Water solubility
ESOL
LogS: -2.74
Solubility(mg/ml): 0.436000
Solubility(mol/l): 0.001830
Class: Soluble

Ali
LogS: -2.69
Solubility(mg/ml): 0.492000
Solubility(mol/l): 0.002060
Class: Soluble

SilicosIT
LogS: -5.06
Solubility(mg/ml): 0.002060
Solubility(mol/l): 0.000009
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.62
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.82
6886925

O=C(c1ccccn1)Nc1cccc2c1cccc2
Physiochemical Properties
Formula: C16H12N2O
Mol.Weight: 248.28
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 75.96
TPSA: 41.99

Lipophilicity
ILOGP: 1.94
XLOGP3: 3.27
WLOGP: 3.30

MLOGP:2.32
Silicos ITLogP: 3.10
Consensus LogP:2.79

Water solubility
ESOL
LogS: -3.86
Solubility(mg/ml): 0.033900
Solubility(mol/l): 0.000137
Class: Soluble

Ali
LogS: -3.83
Solubility(mg/ml): 0.037000
Solubility(mol/l): 0.000149
Class: Soluble

SilicosIT
LogS: -6.22
Solubility(mg/ml): 0.000149
Solubility(mol/l): 0.000001
Class: Poorly soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.49
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.71
9455159

O=C(c1ccccn1)Nc1cccc2c1nccc2
Physiochemical Properties
Formula: C15H11N3O
Mol.Weight: 249.27
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 73.75
TPSA: 54.88

Lipophilicity
ILOGP: 1.98
XLOGP3: 2.83
WLOGP: 2.69

MLOGP:1.49
Silicos ITLogP: 2.55
Consensus LogP:2.31

Water solubility
ESOL
LogS: -3.59
Solubility(mg/ml): 0.063600
Solubility(mol/l): 0.000255
Class: Soluble

Ali
LogS: -3.64
Solubility(mg/ml): 0.057100
Solubility(mol/l): 0.000229
Class: Soluble

SilicosIT
LogS: -5.85
Solubility(mg/ml): 0.000351
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.81
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.00
75287069

n1ccc(cc1)n1nnc2c1cc1ccccc1c2
Physiochemical Properties
Formula: C15H10N4
Mol.Weight: 246.27
Heavy atoms: 19
Aromatic heavy atoms:19
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 0
MR: 74.17
TPSA: 43.60

Lipophilicity
ILOGP: 2.28
XLOGP3: 2.58
WLOGP: 2.97

MLOGP:2.63
Silicos ITLogP: 2.41
Consensus LogP:2.58

Water solubility
ESOL
LogS: -3.67
Solubility(mg/ml): 0.053100
Solubility(mol/l): 0.000216
Class: Soluble

Ali
LogS: -3.14
Solubility(mg/ml): 0.177000
Solubility(mol/l): 0.000718
Class: Soluble

SilicosIT
LogS: -5.54
Solubility(mg/ml): 0.000712
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.97
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.23
76824165

OCc1nn(c(c1)c1ccc(cc1)Cl)CC
Physiochemical Properties
Formula: C12H13ClN2O
Mol.Weight: 236.70
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 64.87
TPSA: 38.05

Lipophilicity
ILOGP: 2.58
XLOGP3: 1.97
WLOGP: 2.56

MLOGP:2.00
Silicos ITLogP: 2.78
Consensus LogP:2.38

Water solubility
ESOL
LogS: -2.86
Solubility(mg/ml): 0.327000
Solubility(mol/l): 0.001380
Class: Soluble

Ali
LogS: -2.39
Solubility(mg/ml): 0.954000
Solubility(mol/l): 0.004030
Class: Soluble

SilicosIT
LogS: -4.17
Solubility(mg/ml): 0.015900
Solubility(mol/l): 0.000067
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.35
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.25
347519

O=C(CCc1ccc(o1)C)NCc1ccccc1
Physiochemical Properties
Formula: C15H17NO2
Mol.Weight: 243.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 1
MR: 70.55
TPSA: 42.24

Lipophilicity
ILOGP: 2.73
XLOGP3: 2.43
WLOGP: 2.69

MLOGP:1.76
Silicos ITLogP: 3.57
Consensus LogP:2.64

Water solubility
ESOL
LogS: -2.94
Solubility(mg/ml): 0.282000
Solubility(mol/l): 0.001160
Class: Soluble

Ali
LogS: -2.96
Solubility(mg/ml): 0.267000
Solubility(mol/l): 0.001100
Class: Soluble

SilicosIT
LogS: -5.74
Solubility(mg/ml): 0.000447
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.06
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.21
47343388

C[C@@H]1C[C@H]1C(=O)Nc1nnc([nH]1)c1ccccn1
Physiochemical Properties
Formula: C12H13N5O
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 66.23
TPSA: 83.56

Lipophilicity
ILOGP: 0.07
XLOGP3: 0.51
WLOGP: 1.27

MLOGP:0.64
Silicos ITLogP: 1.56
Consensus LogP:0.81

Water solubility
ESOL
LogS: -1.86
Solubility(mg/ml): 3.380000
Solubility(mol/l): 0.013900
Class: Very soluble

Ali
LogS: -1.84
Solubility(mg/ml): 3.560000
Solubility(mol/l): 0.014600
Class: Very soluble

SilicosIT
LogS: -3.77
Solubility(mg/ml): 0.041300
Solubility(mol/l): 0.000170
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.42
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.08
70969779

Fc1ccc(cc1)C(=O)NCc1cc(oc1C)C
Physiochemical Properties
Formula: C14H14FNO2
Mol.Weight: 247.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 66.08
TPSA: 42.24

Lipophilicity
ILOGP: 2.85
XLOGP3: 2.66
WLOGP: 3.23

MLOGP:2.17
Silicos ITLogP: 3.75
Consensus LogP:2.93

Water solubility
ESOL
LogS: -3.24
Solubility(mg/ml): 0.143000
Solubility(mol/l): 0.000579
Class: Soluble

Ali
LogS: -3.20
Solubility(mg/ml): 0.157000
Solubility(mol/l): 0.000633
Class: Soluble

SilicosIT
LogS: -5.59
Solubility(mg/ml): 0.000631
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.92
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.48
83380976

Nc1[nH+]cccc1CNc1ccc2c(c1)cccc2
Physiochemical Properties
Formula: C16H16N3
Mol.Weight: 250.32
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.06
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 3
MR: 80.83
TPSA: 52.19

Lipophilicity
ILOGP: 2.25
XLOGP3: 3.23
WLOGP: 2.51

MLOGP:2.39
Silicos ITLogP: 2.84
Consensus LogP:2.65

Water solubility
ESOL
LogS: -3.85
Solubility(mg/ml): 0.035200
Solubility(mol/l): 0.000141
Class: Soluble

Ali
LogS: -4.00
Solubility(mg/ml): 0.025100
Solubility(mol/l): 0.000100
Class: Soluble

SilicosIT
LogS: -6.32
Solubility(mg/ml): 0.000120
Solubility(mol/l): 0.000000
Class: Poorly soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.53
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.01
1504562

Cc1ccc(cc1)n1ncc(c1)c1ccncn1
Physiochemical Properties
Formula: C14H12N4
Mol.Weight: 236.27
Heavy atoms: 18
Aromatic heavy atoms:17
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 0
MR: 69.56
TPSA: 43.60

Lipophilicity
ILOGP: 2.41
XLOGP3: 2.20
WLOGP: 2.64

MLOGP:1.58
Silicos ITLogP: 2.44
Consensus LogP:2.25

Water solubility
ESOL
LogS: -3.26
Solubility(mg/ml): 0.131000
Solubility(mol/l): 0.000552
Class: Soluble

Ali
LogS: -2.75
Solubility(mg/ml): 0.420000
Solubility(mol/l): 0.001780
Class: Soluble

SilicosIT
LogS: -5.09
Solubility(mg/ml): 0.001910
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.18
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.15
41005403

Cc1cc(C)nc(c1)C(=O)Nc1ccccc1F
Physiochemical Properties
Formula: C14H13FN2O
Mol.Weight: 244.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 68.34
TPSA: 41.99

Lipophilicity
ILOGP: 2.98
XLOGP3: 2.89
WLOGP: 3.32

MLOGP:2.40
Silicos ITLogP: 3.45
Consensus LogP:3.01

Water solubility
ESOL
LogS: -3.47
Solubility(mg/ml): 0.082700
Solubility(mol/l): 0.000338
Class: Soluble

Ali
LogS: -3.43
Solubility(mg/ml): 0.090300
Solubility(mol/l): 0.000370
Class: Soluble

SilicosIT
LogS: -5.60
Solubility(mg/ml): 0.000611
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.74
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.04
37760560

Clc1ccccc1NC(=O)c1ncccc1O
Physiochemical Properties
Formula: C12H9ClN2O2
Mol.Weight: 248.67
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 65.48
TPSA: 62.22

Lipophilicity
ILOGP: 1.55
XLOGP3: 2.84
WLOGP: 2.50

MLOGP:1.42
Silicos ITLogP: 2.20
Consensus LogP:2.10

Water solubility
ESOL
LogS: -3.50
Solubility(mg/ml): 0.079500
Solubility(mol/l): 0.000320
Class: Soluble

Ali
LogS: -3.80
Solubility(mg/ml): 0.039000
Solubility(mol/l): 0.000157
Class: Soluble

SilicosIT
LogS: -4.59
Solubility(mg/ml): 0.006410
Solubility(mol/l): 0.000026
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.80
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.79
41249818

CCc1ccc(cc1)c1nc(c([nH]1)C)C(=O)C
Physiochemical Properties
Formula: C14H16N2O
Mol.Weight: 228.29
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 68.96
TPSA: 45.75

Lipophilicity
ILOGP: 2.46
XLOGP3: 2.94
WLOGP: 3.15

MLOGP:1.77
Silicos ITLogP: 4.20
Consensus LogP:2.91

Water solubility
ESOL
LogS: -3.39
Solubility(mg/ml): 0.093300
Solubility(mol/l): 0.000409
Class: Soluble

Ali
LogS: -3.56
Solubility(mg/ml): 0.062500
Solubility(mol/l): 0.000274
Class: Soluble

SilicosIT
LogS: -5.28
Solubility(mg/ml): 0.001210
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.61
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.24
5712475

Cc1csc(n1)NC(=O)c1ccccc1
Physiochemical Properties
Formula: C11H10N2OS
Mol.Weight: 218.27
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 61.29
TPSA: 70.23

Lipophilicity
ILOGP: 1.80
XLOGP3: 2.52
WLOGP: 2.51

MLOGP:1.63
Silicos ITLogP: 3.19
Consensus LogP:2.33

Water solubility
ESOL
LogS: -3.13
Solubility(mg/ml): 0.163000
Solubility(mol/l): 0.000749
Class: Soluble

Ali
LogS: -3.64
Solubility(mg/ml): 0.049900
Solubility(mol/l): 0.000229
Class: Soluble

SilicosIT
LogS: -4.21
Solubility(mg/ml): 0.013600
Solubility(mol/l): 0.000062
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.84
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.11
19736570

Cc1ccc(cc1)C(=O)Nc1cc(N)ccc1F
Physiochemical Properties
Formula: C14H13FN2O
Mol.Weight: 244.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 69.98
TPSA: 55.12

Lipophilicity
ILOGP: 2.27
XLOGP3: 2.54
WLOGP: 3.21

MLOGP:3.06
Silicos ITLogP: 2.77
Consensus LogP:2.77

Water solubility
ESOL
LogS: -3.25
Solubility(mg/ml): 0.137000
Solubility(mol/l): 0.000562
Class: Soluble

Ali
LogS: -3.34
Solubility(mg/ml): 0.111000
Solubility(mol/l): 0.000452
Class: Soluble

SilicosIT
LogS: -5.23
Solubility(mg/ml): 0.001440
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.99
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.87
22126568

Cc1nc(N)nc(c1)c1ccc2c(c1)cccc2
Physiochemical Properties
Formula: C15H13N3
Mol.Weight: 235.28
Heavy atoms: 18
Aromatic heavy atoms:16
Fraction Csp3: 0.07
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 1
MR: 74.34
TPSA: 51.80

Lipophilicity
ILOGP: 2.32
XLOGP3: 3.17
WLOGP: 3.20

MLOGP:2.28
Silicos ITLogP: 3.23
Consensus LogP:2.84

Water solubility
ESOL
LogS: -3.89
Solubility(mg/ml): 0.030500
Solubility(mol/l): 0.000130
Class: Soluble

Ali
LogS: -3.93
Solubility(mg/ml): 0.027700
Solubility(mol/l): 0.000118
Class: Soluble

SilicosIT
LogS: -5.88
Solubility(mg/ml): 0.000310
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.48
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.02
82305553

N#Cc1cc(F)ccc1NC(=O)c1ccccc1
Physiochemical Properties
Formula: C14H9FN2O
Mol.Weight: 240.23
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 65.33
TPSA: 52.89

Lipophilicity
ILOGP: 2.34
XLOGP3: 3.13
WLOGP: 3.18

MLOGP:2.71
Silicos ITLogP: 3.01
Consensus LogP:2.87

Water solubility
ESOL
LogS: -3.60
Solubility(mg/ml): 0.060800
Solubility(mol/l): 0.000253
Class: Soluble

Ali
LogS: -3.91
Solubility(mg/ml): 0.029600
Solubility(mol/l): 0.000123
Class: Soluble

SilicosIT
LogS: -5.29
Solubility(mg/ml): 0.001240
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.54
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.81
452134

Cc1ccccc1CNC(=O)c1ccccc1C
Physiochemical Properties
Formula: C16H17NO
Mol.Weight: 239.31
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.19
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 73.86
TPSA: 29.10

Lipophilicity
ILOGP: 2.53
XLOGP3: 3.42
WLOGP: 3.08

MLOGP:3.51
Silicos ITLogP: 3.96
Consensus LogP:3.30

Water solubility
ESOL
LogS: -3.71
Solubility(mg/ml): 0.046900
Solubility(mol/l): 0.000196
Class: Soluble

Ali
LogS: -3.71
Solubility(mg/ml): 0.046500
Solubility(mol/l): 0.000194
Class: Soluble

SilicosIT
LogS: -6.10
Solubility(mg/ml): 0.000190
Solubility(mol/l): 0.000001
Class: Poorly soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.33
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.36
29559018

c1ccc(cc1)Nc1nccc(n1)c1cccnc1
Physiochemical Properties
Formula: C15H12N4
Mol.Weight: 248.28
Heavy atoms: 19
Aromatic heavy atoms:18
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 74.81
TPSA: 50.70

Lipophilicity
ILOGP: 2.19
XLOGP3: 2.67
WLOGP: 3.28

MLOGP:1.66
Silicos ITLogP: 2.66
Consensus LogP:2.49

Water solubility
ESOL
LogS: -3.56
Solubility(mg/ml): 0.067700
Solubility(mol/l): 0.000273
Class: Soluble

Ali
LogS: -3.39
Solubility(mg/ml): 0.102000
Solubility(mol/l): 0.000411
Class: Soluble

SilicosIT
LogS: -6.37
Solubility(mg/ml): 0.000106
Solubility(mol/l): 0.000000
Class: Poorly soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.92
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.41
38547115

O=C(Cn1ncccc1=O)Nc1cccc(c1)F
Physiochemical Properties
Formula: C12H10FN3O2
Mol.Weight: 247.23
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 63.55
TPSA: 63.99

Lipophilicity
ILOGP: 1.59
XLOGP3: 0.47
WLOGP: 1.25

MLOGP:1.47
Silicos ITLogP: 1.38
Consensus LogP:1.23

Water solubility
ESOL
LogS: -1.90
Solubility(mg/ml): 3.130000
Solubility(mol/l): 0.012600
Class: Very soluble

Ali
LogS: -1.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.041400
Class: Very soluble

SilicosIT
LogS: -3.94
Solubility(mg/ml): 0.028300
Solubility(mol/l): 0.000114
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.47
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.16
5726241

CC(=O)Nc1cc2cc(Cl)ccc2oc1=O
Physiochemical Properties
Formula: C11H8ClNO3
Mol.Weight: 237.64
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.09
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 61.81
TPSA: 59.31

Lipophilicity
ILOGP: 2.14
XLOGP3: 1.92
WLOGP: 2.21

MLOGP:1.66
Silicos ITLogP: 2.61
Consensus LogP:2.11

Water solubility
ESOL
LogS: -2.85
Solubility(mg/ml): 0.333000
Solubility(mol/l): 0.001400
Class: Soluble

Ali
LogS: -2.79
Solubility(mg/ml): 0.386000
Solubility(mol/l): 0.001630
Class: Soluble

SilicosIT
LogS: -4.62
Solubility(mg/ml): 0.005670
Solubility(mol/l): 0.000024
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.39
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.64
96013176

O=C(Nc1cnoc1C)Nc1cc(C)ccc1F
Physiochemical Properties
Formula: C12H12FN3O2
Mol.Weight: 249.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 65.11
TPSA: 67.16

Lipophilicity
ILOGP: 2.42
XLOGP3: 1.80
WLOGP: 3.11

MLOGP:1.86
Silicos ITLogP: 2.06
Consensus LogP:2.25

Water solubility
ESOL
LogS: -2.71
Solubility(mg/ml): 0.489000
Solubility(mol/l): 0.001960
Class: Soluble

Ali
LogS: -2.83
Solubility(mg/ml): 0.369000
Solubility(mol/l): 0.001480
Class: Soluble

SilicosIT
LogS: -4.87
Solubility(mg/ml): 0.003390
Solubility(mol/l): 0.000014
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.54
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.88
78058385

COc1ccc(nn1)C(=O)N[C@@H]1CCC[C@H](C1)C
Physiochemical Properties
Formula: C13H19N3O2
Mol.Weight: 249.31
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.62
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 68.25
TPSA: 64.11

Lipophilicity
ILOGP: 3.04
XLOGP3: 2.01
WLOGP: 1.79

MLOGP:1.53
Silicos ITLogP: 1.71
Consensus LogP:2.02

Water solubility
ESOL
LogS: -2.63
Solubility(mg/ml): 0.578000
Solubility(mol/l): 0.002320
Class: Soluble

Ali
LogS: -2.98
Solubility(mg/ml): 0.259000
Solubility(mol/l): 0.001040
Class: Soluble

SilicosIT
LogS: -3.38
Solubility(mg/ml): 0.104000
Solubility(mol/l): 0.000418
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.39
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.08
12873184

CC[C@@H](NC(=O)c1cc2ccccc2[nH]c1=O)C
Physiochemical Properties
Formula: C14H16N2O2
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.29
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 71.99
TPSA: 61.96

Lipophilicity
ILOGP: 2.61
XLOGP3: 2.70
WLOGP: 2.06

MLOGP:1.93
Silicos ITLogP: 3.03
Consensus LogP:2.46

Water solubility
ESOL
LogS: -3.20
Solubility(mg/ml): 0.153000
Solubility(mol/l): 0.000627
Class: Soluble

Ali
LogS: -3.65
Solubility(mg/ml): 0.054200
Solubility(mol/l): 0.000222
Class: Soluble

SilicosIT
LogS: -4.84
Solubility(mg/ml): 0.003510
Solubility(mol/l): 0.000014
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.87
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33
19520901

CCc1nnc([nH]1)NC(=O)c1noc(c1)C1CC1
Physiochemical Properties
Formula: C11H13N5O2
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.45
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 62.90
TPSA: 96.70

Lipophilicity
ILOGP: 0.23
XLOGP3: 0.83
WLOGP: 1.23

MLOGP:0.41
Silicos ITLogP: 1.75
Consensus LogP:0.89

Water solubility
ESOL
LogS: -1.98
Solubility(mg/ml): 2.610000
Solubility(mol/l): 0.010500
Class: Very soluble

Ali
LogS: -2.44
Solubility(mg/ml): 0.891000
Solubility(mol/l): 0.003600
Class: Soluble

SilicosIT
LogS: -3.62
Solubility(mg/ml): 0.059400
Solubility(mol/l): 0.000240
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.22
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.02
88210894

COc1ccc(c(c1)NC(=O)c1ccccn1)F
Physiochemical Properties
Formula: C13H11FN2O2
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 64.90
TPSA: 51.22

Lipophilicity
ILOGP: 2.13
XLOGP3: 2.09
WLOGP: 2.71

MLOGP:1.56
Silicos ITLogP: 2.48
Consensus LogP:2.20

Water solubility
ESOL
LogS: -2.91
Solubility(mg/ml): 0.301000
Solubility(mol/l): 0.001220
Class: Soluble

Ali
LogS: -2.80
Solubility(mg/ml): 0.394000
Solubility(mol/l): 0.001600
Class: Soluble

SilicosIT
LogS: -4.96
Solubility(mg/ml): 0.002730
Solubility(mol/l): 0.000011
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.32
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.99
9379467

O=C(Nc1cccnc1)NCCc1ccccc1
Physiochemical Properties
Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 71.03
TPSA: 54.02

Lipophilicity
ILOGP: 2.14
XLOGP3: 2.19
WLOGP: 2.25

MLOGP:1.70
Silicos ITLogP: 1.98
Consensus LogP:2.05

Water solubility
ESOL
LogS: -2.81
Solubility(mg/ml): 0.371000
Solubility(mol/l): 0.001540
Class: Soluble

Ali
LogS: -2.96
Solubility(mg/ml): 0.266000
Solubility(mol/l): 0.001100
Class: Soluble

SilicosIT
LogS: -5.41
Solubility(mg/ml): 0.000939
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.22
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.13
48602718

Cc1n[nH]c(c1)NC(=O)c1ccc2c(c1)[nH]cc2
Physiochemical Properties
Formula: C13H12N4O
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 69.62
TPSA: 73.57

Lipophilicity
ILOGP: 1.56
XLOGP3: 1.91
WLOGP: 2.26

MLOGP:1.43
Silicos ITLogP: 2.65
Consensus LogP:1.96

Water solubility
ESOL
LogS: -2.91
Solubility(mg/ml): 0.295000
Solubility(mol/l): 0.001230
Class: Soluble

Ali
LogS: -3.08
Solubility(mg/ml): 0.201000
Solubility(mol/l): 0.000835
Class: Soluble

SilicosIT
LogS: -5.03
Solubility(mg/ml): 0.002230
Solubility(mol/l): 0.000009
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.41
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.94
37774882

CCCn1cc(NC[C@@H]2CCC=CC2)ccc1=O
Physiochemical Properties
Formula: C15H22N2O
Mol.Weight: 246.35
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 77.14
TPSA: 34.03

Lipophilicity
ILOGP: 3.11
XLOGP3: 2.75
WLOGP: 2.84

MLOGP:2.56
Silicos ITLogP: 2.52
Consensus LogP:2.76

Water solubility
ESOL
LogS: -3.02
Solubility(mg/ml): 0.237000
Solubility(mol/l): 0.000963
Class: Soluble

Ali
LogS: -3.12
Solubility(mg/ml): 0.187000
Solubility(mol/l): 0.000759
Class: Soluble

SilicosIT
LogS: -3.73
Solubility(mg/ml): 0.045500
Solubility(mol/l): 0.000185
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.85
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.22
2642279

N#Cc1ccsc1NC(=O)c1cccc(c1)C
Physiochemical Properties
Formula: C13H10N2OS
Mol.Weight: 242.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 68.21
TPSA: 81.13

Lipophilicity
ILOGP: 2.18
XLOGP3: 3.41
WLOGP: 2.99

MLOGP:1.70
Silicos ITLogP: 3.72
Consensus LogP:2.80

Water solubility
ESOL
LogS: -3.77
Solubility(mg/ml): 0.041000
Solubility(mol/l): 0.000169
Class: Soluble

Ali
LogS: -4.79
Solubility(mg/ml): 0.003900
Solubility(mol/l): 0.000016
Class: Moderately soluble

SilicosIT
LogS: -4.66
Solubility(mg/ml): 0.005250
Solubility(mol/l): 0.000022
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -5.36
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.40
41651972

C#Cc1cccc(c1)NC(=O)C#Cc1ccccc1
Physiochemical Properties
Formula: C17H11NO
Mol.Weight: 245.28
Heavy atoms: 19
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 1
MR: 76.15
TPSA: 29.10

Lipophilicity
ILOGP: 2.94
XLOGP3: 3.60
WLOGP: 2.63

MLOGP:3.60
Silicos ITLogP: 3.71
Consensus LogP:3.30

Water solubility
ESOL
LogS: -3.96
Solubility(mg/ml): 0.026600
Solubility(mol/l): 0.000109
Class: Soluble

Ali
LogS: -3.90
Solubility(mg/ml): 0.031000
Solubility(mol/l): 0.000126
Class: Soluble

SilicosIT
LogS: -5.09
Solubility(mg/ml): 0.002010
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -5.24
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 2
Synthetic Accessibility: 2.49
65525596

Cc1ccnc(c1)n1cnc(c1)c1ccccc1
Physiochemical Properties
Formula: C15H13N3
Mol.Weight: 235.28
Heavy atoms: 18
Aromatic heavy atoms:17
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 0
MR: 71.76
TPSA: 30.71

Lipophilicity
ILOGP: 2.58
XLOGP3: 2.96
WLOGP: 3.24

MLOGP:2.28
Silicos ITLogP: 2.99
Consensus LogP:2.81

Water solubility
ESOL
LogS: -3.73
Solubility(mg/ml): 0.043800
Solubility(mol/l): 0.000186
Class: Soluble

Ali
LogS: -3.27
Solubility(mg/ml): 0.127000
Solubility(mol/l): 0.000540
Class: Soluble

SilicosIT
LogS: -5.47
Solubility(mg/ml): 0.000805
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.63
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.58
79752990

Cc1ccc([nH+]c1)NCc1ccc(cc1)N(C)C
Physiochemical Properties
Formula: C15H20N3
Mol.Weight: 242.34
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 0
H-bond donors: 2
MR: 78.10
TPSA: 29.41

Lipophilicity
ILOGP: 2.73
XLOGP3: 3.15
WLOGP: 2.14

MLOGP:2.34
Silicos ITLogP: 2.64
Consensus LogP:2.60

Water solubility
ESOL
LogS: -3.56
Solubility(mg/ml): 0.067300
Solubility(mol/l): 0.000278
Class: Soluble

Ali
LogS: -3.44
Solubility(mg/ml): 0.088500
Solubility(mol/l): 0.000365
Class: Soluble

SilicosIT
LogS: -5.50
Solubility(mg/ml): 0.000761
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.54
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 2
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.07
77595191

COCc1[nH]c(nc1C#N)[C@@H](c1ccccc1)C
Physiochemical Properties
Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 68.42
TPSA: 61.70

Lipophilicity
ILOGP: 2.48
XLOGP3: 2.09
WLOGP: 2.43

MLOGP:0.66
Silicos ITLogP: 3.41
Consensus LogP:2.21

Water solubility
ESOL
LogS: -2.84
Solubility(mg/ml): 0.348000
Solubility(mol/l): 0.001440
Class: Soluble

Ali
LogS: -3.02
Solubility(mg/ml): 0.233000
Solubility(mol/l): 0.000965
Class: Soluble

SilicosIT
LogS: -4.81
Solubility(mg/ml): 0.003710
Solubility(mol/l): 0.000015
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.29
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.06
16545033

O=C(n1cncn1)Nc1cccc2c1cccc2
Physiochemical Properties
Formula: C13H10N4O
Mol.Weight: 238.24
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 68.21
TPSA: 59.81

Lipophilicity
ILOGP: 1.53
XLOGP3: 2.52
WLOGP: 2.32

MLOGP:2.34
Silicos ITLogP: 1.04
Consensus LogP:1.95

Water solubility
ESOL
LogS: -3.32
Solubility(mg/ml): 0.113000
Solubility(mol/l): 0.000475
Class: Soluble

Ali
LogS: -3.42
Solubility(mg/ml): 0.090100
Solubility(mol/l): 0.000378
Class: Soluble

SilicosIT
LogS: -4.24
Solubility(mg/ml): 0.013800
Solubility(mol/l): 0.000058
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.96
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.05
75873084

N#Cc1ccc(cc1)c1ncc(o1)c1cccnc1
Physiochemical Properties
Formula: C15H9N3O
Mol.Weight: 247.25
Heavy atoms: 19
Aromatic heavy atoms:17
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 0
MR: 69.89
TPSA: 62.71

Lipophilicity
ILOGP: 2.38
XLOGP3: 2.31
WLOGP: 3.28

MLOGP:0.95
Silicos ITLogP: 3.39
Consensus LogP:2.46

Water solubility
ESOL
LogS: -3.36
Solubility(mg/ml): 0.108000
Solubility(mol/l): 0.000438
Class: Soluble

Ali
LogS: -3.27
Solubility(mg/ml): 0.134000
Solubility(mol/l): 0.000543
Class: Soluble

SilicosIT
LogS: -5.99
Solubility(mg/ml): 0.000252
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.17
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.96
394409

O=C(c1ccccc1)CNC(=O)c1ccccc1
Physiochemical Properties
Formula: C15H13NO2
Mol.Weight: 239.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 69.15
TPSA: 46.17

Lipophilicity
ILOGP: 2.15
XLOGP3: 3.50
WLOGP: 2.30

MLOGP:2.31
Silicos ITLogP: 2.86
Consensus LogP:2.62

Water solubility
ESOL
LogS: -3.69
Solubility(mg/ml): 0.048700
Solubility(mol/l): 0.000203
Class: Soluble

Ali
LogS: -4.15
Solubility(mg/ml): 0.016800
Solubility(mol/l): 0.000070
Class: Moderately soluble

SilicosIT
LogS: -5.28
Solubility(mg/ml): 0.001270
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.27
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.29
17083467

O=C(c1ccccc1)Nc1cccc2c1non2
Physiochemical Properties
Formula: C13H9N3O2
Mol.Weight: 239.23
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 66.02
TPSA: 68.02

Lipophilicity
ILOGP: 2.51
XLOGP3: 2.01
WLOGP: 2.28

MLOGP:2.07
Silicos ITLogP: 1.95
Consensus LogP:2.16

Water solubility
ESOL
LogS: -3.01
Solubility(mg/ml): 0.235000
Solubility(mol/l): 0.000981
Class: Soluble

Ali
LogS: -3.07
Solubility(mg/ml): 0.206000
Solubility(mol/l): 0.000860
Class: Soluble

SilicosIT
LogS: -5.07
Solubility(mg/ml): 0.002060
Solubility(mol/l): 0.000009
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.33
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.09
70969736

Cc1oc(c(c1)CNC(=O)c1ccccn1)C
Physiochemical Properties
Formula: C13H14N2O2
Mol.Weight: 230.26
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 63.92
TPSA: 55.13

Lipophilicity
ILOGP: 2.09
XLOGP3: 1.82
WLOGP: 2.07

MLOGP:0.66
Silicos ITLogP: 2.78
Consensus LogP:1.89

Water solubility
ESOL
LogS: -2.63
Solubility(mg/ml): 0.541000
Solubility(mol/l): 0.002350
Class: Soluble

Ali
LogS: -2.60
Solubility(mg/ml): 0.582000
Solubility(mol/l): 0.002530
Class: Soluble

SilicosIT
LogS: -4.94
Solubility(mg/ml): 0.002630
Solubility(mol/l): 0.000011
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.41
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.44
21988228

COc1ccc(cc1)n1nc(c2c1cccc2)C
Physiochemical Properties
Formula: C15H14N2O
Mol.Weight: 238.28
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.13
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 0
MR: 72.53
TPSA: 27.05

Lipophilicity
ILOGP: 2.86
XLOGP3: 3.60
WLOGP: 3.34

MLOGP:2.86
Silicos ITLogP: 3.00
Consensus LogP:3.13

Water solubility
ESOL
LogS: -4.07
Solubility(mg/ml): 0.020300
Solubility(mol/l): 0.000085
Class: Moderately soluble

Ali
LogS: -3.85
Solubility(mg/ml): 0.033300
Solubility(mol/l): 0.000140
Class: Soluble

SilicosIT
LogS: -5.12
Solubility(mg/ml): 0.001790
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.20
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 2
Synthetic Accessibility: 1.94
36244748

N#Cc1ccc2n(c1C)cc(n2)c1ccc(cc1)C
Physiochemical Properties
Formula: C16H13N3
Mol.Weight: 247.29
Heavy atoms: 19
Aromatic heavy atoms:15
Fraction Csp3: 0.12
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 0
MR: 75.28
TPSA: 41.09

Lipophilicity
ILOGP: 2.74
XLOGP3: 3.91
WLOGP: 3.49

MLOGP:2.09
Silicos ITLogP: 3.43
Consensus LogP:3.13

Water solubility
ESOL
LogS: -4.35
Solubility(mg/ml): 0.010900
Solubility(mol/l): 0.000044
Class: Moderately soluble

Ali
LogS: -4.47
Solubility(mg/ml): 0.008350
Solubility(mol/l): 0.000034
Class: Moderately soluble

SilicosIT
LogS: -5.47
Solubility(mg/ml): 0.000840
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: No
Log kp: -5.03
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 2
Synthetic Accessibility: 2.55
40704363

CNc1ncnc(c1N)Nc1cc(C)ccc1C
Physiochemical Properties
Formula: C13H17N5
Mol.Weight: 243.31
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.23
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 75.22
TPSA: 75.86

Lipophilicity
ILOGP: 2.12
XLOGP3: 2.44
WLOGP: 2.28

MLOGP:1.08
Silicos ITLogP: 1.57
Consensus LogP:1.90

Water solubility
ESOL
LogS: -3.18
Solubility(mg/ml): 0.160000
Solubility(mol/l): 0.000659
Class: Soluble

Ali
LogS: -3.68
Solubility(mg/ml): 0.051300
Solubility(mol/l): 0.000211
Class: Soluble

SilicosIT
LogS: -5.08
Solubility(mg/ml): 0.002010
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.05
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.57
82482522

COc1cc(nc(n1)C)N[C@H](c1ccccc1)C
Physiochemical Properties
Formula: C14H17N3O
Mol.Weight: 243.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.29
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 72.09
TPSA: 47.04

Lipophilicity
ILOGP: 3.13
XLOGP3: 3.12
WLOGP: 2.45

MLOGP:1.64
Silicos ITLogP: 2.68
Consensus LogP:2.60

Water solubility
ESOL
LogS: -3.54
Solubility(mg/ml): 0.069600
Solubility(mol/l): 0.000286
Class: Soluble

Ali
LogS: -3.78
Solubility(mg/ml): 0.040700
Solubility(mol/l): 0.000167
Class: Soluble

SilicosIT
LogS: -5.18
Solubility(mg/ml): 0.001610
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.57
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.77
50599142

Nc1ccc(cc1)N1CC[C@@H](C1)c1ccccc1
Physiochemical Properties
Formula: C16H18N2
Mol.Weight: 238.33
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.25
Rotatable bonds: 2
H-bond acceptors: 0
H-bond donors: 1
MR: 79.98
TPSA: 29.26

Lipophilicity
ILOGP: 2.44
XLOGP3: 3.24
WLOGP: 2.89

MLOGP:3.06
Silicos ITLogP: 2.74
Consensus LogP:2.87

Water solubility
ESOL
LogS: -3.72
Solubility(mg/ml): 0.045400
Solubility(mol/l): 0.000190
Class: Soluble

Ali
LogS: -3.53
Solubility(mg/ml): 0.070700
Solubility(mol/l): 0.000297
Class: Soluble

SilicosIT
LogS: -4.78
Solubility(mg/ml): 0.003980
Solubility(mol/l): 0.000017
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.45
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 2
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.01
82697965

Cc1cccc(c1)NC(=O)c1cnn(c1N)C
Physiochemical Properties
Formula: C12H14N4O
Mol.Weight: 230.27
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 67.07
TPSA: 72.94

Lipophilicity
ILOGP: 1.52
XLOGP3: 1.64
WLOGP: 1.38

MLOGP:1.31
Silicos ITLogP: 0.79
Consensus LogP:1.33

Water solubility
ESOL
LogS: -2.58
Solubility(mg/ml): 0.603000
Solubility(mol/l): 0.002620
Class: Soluble

Ali
LogS: -2.78
Solubility(mg/ml): 0.378000
Solubility(mol/l): 0.001640
Class: Soluble

SilicosIT
LogS: -3.35
Solubility(mg/ml): 0.103000
Solubility(mol/l): 0.000447
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.54
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.97
38032331

O=C(Nc1ccccc1)NCc1cccc(c1)O
Physiochemical Properties
Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 70.46
TPSA: 61.36

Lipophilicity
ILOGP: 2.15
XLOGP3: 2.07
WLOGP: 2.37

MLOGP:2.36
Silicos ITLogP: 1.68
Consensus LogP:2.13

Water solubility
ESOL
LogS: -2.81
Solubility(mg/ml): 0.376000
Solubility(mol/l): 0.001550
Class: Soluble

Ali
LogS: -2.99
Solubility(mg/ml): 0.249000
Solubility(mol/l): 0.001030
Class: Soluble

SilicosIT
LogS: -4.80
Solubility(mg/ml): 0.003810
Solubility(mol/l): 0.000016
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.31
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.66
49388308

Cc1onc(c1)C(=O)Nc1cccc(c1F)F
Physiochemical Properties
Formula: C11H8F2N2O2
Mol.Weight: 238.19
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 55.60
TPSA: 55.13

Lipophilicity
ILOGP: 2.59
XLOGP3: 2.14
WLOGP: 3.16

MLOGP:2.00
Silicos ITLogP: 2.77
Consensus LogP:2.53

Water solubility
ESOL
LogS: -2.95
Solubility(mg/ml): 0.270000
Solubility(mol/l): 0.001130
Class: Soluble

Ali
LogS: -2.93
Solubility(mg/ml): 0.280000
Solubility(mol/l): 0.001180
Class: Soluble

SilicosIT
LogS: -4.71
Solubility(mg/ml): 0.004660
Solubility(mol/l): 0.000020
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.23
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.51
72381590

c1ccc(nc1)[C@@H]1CCC[NH+]1Cc1cccnc1
Physiochemical Properties
Formula: C15H18N3
Mol.Weight: 240.32
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 76.37
TPSA: 30.22

Lipophilicity
ILOGP: 2.14
XLOGP3: 1.67
WLOGP: 0.54

MLOGP:-2.29
Silicos ITLogP: 2.73
Consensus LogP:0.96

Water solubility
ESOL
LogS: -2.68
Solubility(mg/ml): 0.505000
Solubility(mol/l): 0.002100
Class: Soluble

Ali
LogS: -1.92
Solubility(mg/ml): 2.900000
Solubility(mol/l): 0.012100
Class: Very soluble

SilicosIT
LogS: -4.80
Solubility(mg/ml): 0.003840
Solubility(mol/l): 0.000016
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.58
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.59
72389670

CCCc1n[nH]c(c1)C(=O)NCc1[nH]nc(c1)C
Physiochemical Properties
Formula: C12H17N5O
Mol.Weight: 247.30
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.42
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 67.76
TPSA: 86.46

Lipophilicity
ILOGP: 1.02
XLOGP3: 1.24
WLOGP: 1.17

MLOGP:0.41
Silicos ITLogP: 2.63
Consensus LogP:1.30

Water solubility
ESOL
LogS: -2.17
Solubility(mg/ml): 1.670000
Solubility(mol/l): 0.006770
Class: Soluble

Ali
LogS: -2.65
Solubility(mg/ml): 0.549000
Solubility(mol/l): 0.002220
Class: Soluble

SilicosIT
LogS: -4.58
Solubility(mg/ml): 0.006430
Solubility(mol/l): 0.000026
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.93
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.34
41005342

Cc1cccc(c1)NC(=O)c1cc(C)cc(n1)C
Physiochemical Properties
Formula: C15H16N2O
Mol.Weight: 240.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 73.35
TPSA: 41.99

Lipophilicity
ILOGP: 2.58
XLOGP3: 3.15
WLOGP: 3.07

MLOGP:2.26
Silicos ITLogP: 3.54
Consensus LogP:2.92

Water solubility
ESOL
LogS: -3.61
Solubility(mg/ml): 0.059000
Solubility(mol/l): 0.000246
Class: Soluble

Ali
LogS: -3.70
Solubility(mg/ml): 0.047800
Solubility(mol/l): 0.000199
Class: Soluble

SilicosIT
LogS: -5.71
Solubility(mg/ml): 0.000467
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.53
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.01
47021061

CCn1cnnc1CNC(=O)c1ccc(cc1)C
Physiochemical Properties
Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 68.54
TPSA: 59.81

Lipophilicity
ILOGP: 1.96
XLOGP3: 0.90
WLOGP: 1.38

MLOGP:1.05
Silicos ITLogP: 1.69
Consensus LogP:1.40

Water solubility
ESOL
LogS: -2.04
Solubility(mg/ml): 2.210000
Solubility(mol/l): 0.009040
Class: Soluble

Ali
LogS: -1.74
Solubility(mg/ml): 4.430000
Solubility(mol/l): 0.018100
Class: Very soluble

SilicosIT
LogS: -4.14
Solubility(mg/ml): 0.017500
Solubility(mol/l): 0.000072
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.15
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.06
64029041

O=C(c1cn2c(n1)C=CC[C@H]2C)Nc1[n-]ncn1
Physiochemical Properties
Formula: C11H11N6O
Mol.Weight: 243.24
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 64.20
TPSA: 85.59

Lipophilicity
ILOGP: 0.38
XLOGP3: 0.77
WLOGP: 0.56

MLOGP:0.33
Silicos ITLogP: 0.06
Consensus LogP:0.42

Water solubility
ESOL
LogS: -2.05
Solubility(mg/ml): 2.190000
Solubility(mol/l): 0.008990
Class: Soluble

Ali
LogS: -2.15
Solubility(mg/ml): 1.730000
Solubility(mol/l): 0.007120
Class: Soluble

SilicosIT
LogS: -2.20
Solubility(mg/ml): 1.550000
Solubility(mol/l): 0.006350
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.24
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.52
12598981

COc1ccc(cc1)NC(=O)CCc1ccco1
Physiochemical Properties
Formula: C14H15NO3
Mol.Weight: 245.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 68.81
TPSA: 51.47

Lipophilicity
ILOGP: 2.66
XLOGP3: 2.06
WLOGP: 2.67

MLOGP:1.19
Silicos ITLogP: 2.73
Consensus LogP:2.26

Water solubility
ESOL
LogS: -2.71
Solubility(mg/ml): 0.473000
Solubility(mol/l): 0.001930
Class: Soluble

Ali
LogS: -2.77
Solubility(mg/ml): 0.417000
Solubility(mol/l): 0.001700
Class: Soluble

SilicosIT
LogS: -5.07
Solubility(mg/ml): 0.002080
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.33
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.09
70632014

O=C(Nc1ccccc1N)NCc1ccccc1
Physiochemical Properties
Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 3
MR: 72.84
TPSA: 67.15

Lipophilicity
ILOGP: 2.05
XLOGP3: 1.18
WLOGP: 2.26

MLOGP:2.36
Silicos ITLogP: 1.44
Consensus LogP:1.86

Water solubility
ESOL
LogS: -2.24
Solubility(mg/ml): 1.380000
Solubility(mol/l): 0.005720
Class: Soluble

Ali
LogS: -2.19
Solubility(mg/ml): 1.570000
Solubility(mol/l): 0.006520
Class: Soluble

SilicosIT
LogS: -5.02
Solubility(mg/ml): 0.002310
Solubility(mol/l): 0.000010
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.93
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.86
75912175

O=C(c1ncc2n1CCCC2)Nc1ccccc1
Physiochemical Properties
Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 70.17
TPSA: 46.92

Lipophilicity
ILOGP: 1.90
XLOGP3: 1.90
WLOGP: 2.28

MLOGP:1.60
Silicos ITLogP: 1.93
Consensus LogP:1.92

Water solubility
ESOL
LogS: -2.79
Solubility(mg/ml): 0.394000
Solubility(mol/l): 0.001630
Class: Soluble

Ali
LogS: -2.51
Solubility(mg/ml): 0.749000
Solubility(mol/l): 0.003100
Class: Soluble

SilicosIT
LogS: -4.04
Solubility(mg/ml): 0.021900
Solubility(mol/l): 0.000091
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.42
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.47
12383648

C[C@H](C(=O)Nc1ccc(cc1)F)Cn1ncnc1
Physiochemical Properties
Formula: C12H13FN4O
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 64.69
TPSA: 59.81

Lipophilicity
ILOGP: 1.97
XLOGP3: 1.42
WLOGP: 1.92

MLOGP:1.59
Silicos ITLogP: 1.32
Consensus LogP:1.64

Water solubility
ESOL
LogS: -2.40
Solubility(mg/ml): 0.997000
Solubility(mol/l): 0.004020
Class: Soluble

Ali
LogS: -2.28
Solubility(mg/ml): 1.300000
Solubility(mol/l): 0.005240
Class: Soluble

SilicosIT
LogS: -3.68
Solubility(mg/ml): 0.051900
Solubility(mol/l): 0.000209
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.81
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39
38055767

CCOc1ccccc1COc1ccc(cc1)N
Physiochemical Properties
Formula: C15H17NO2
Mol.Weight: 243.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 73.12
TPSA: 44.48

Lipophilicity
ILOGP: 2.68
XLOGP3: 3.04
WLOGP: 3.10

MLOGP:2.59
Silicos ITLogP: 3.04
Consensus LogP:2.89

Water solubility
ESOL
LogS: -3.43
Solubility(mg/ml): 0.091000
Solubility(mol/l): 0.000374
Class: Soluble

Ali
LogS: -3.64
Solubility(mg/ml): 0.055800
Solubility(mol/l): 0.000229
Class: Soluble

SilicosIT
LogS: -5.24
Solubility(mg/ml): 0.001400
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: No
Log kp: -5.63
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.86
83370733

N#Cc1cc(sc1NCc1ccc(cc1)C)C
Physiochemical Properties
Formula: C14H14N2S
Mol.Weight: 242.34
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 72.76
TPSA: 64.06

Lipophilicity
ILOGP: 3.02
XLOGP3: 4.45
WLOGP: 3.51

MLOGP:2.25
Silicos ITLogP: 4.68
Consensus LogP:3.58

Water solubility
ESOL
LogS: -4.43
Solubility(mg/ml): 0.009070
Solubility(mol/l): 0.000037
Class: Moderately soluble

Ali
LogS: -5.51
Solubility(mg/ml): 0.000742
Solubility(mol/l): 0.000003
Class: Moderately soluble

SilicosIT
LogS: -5.51
Solubility(mg/ml): 0.000754
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -4.62
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 2
Synthetic Accessibility: 2.56
8048412

Cc1ccc(cc1)c1n[nH]c(n1)c1ccccn1
Physiochemical Properties
Formula: C14H12N4
Mol.Weight: 236.27
Heavy atoms: 18
Aromatic heavy atoms:17
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 70.02
TPSA: 54.46

Lipophilicity
ILOGP: 2.19
XLOGP3: 2.64
WLOGP: 2.84

MLOGP:1.85
Silicos ITLogP: 3.48
Consensus LogP:2.60

Water solubility
ESOL
LogS: -3.53
Solubility(mg/ml): 0.068900
Solubility(mol/l): 0.000292
Class: Soluble

Ali
LogS: -3.43
Solubility(mg/ml): 0.086900
Solubility(mol/l): 0.000368
Class: Soluble

SilicosIT
LogS: -5.92
Solubility(mg/ml): 0.000285
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.87
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.37
41234494

Clc1ccc(cc1)c1ncc([nH]1)C(=O)C
Physiochemical Properties
Formula: C11H9ClN2O
Mol.Weight: 220.65
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 59.23
TPSA: 45.75

Lipophilicity
ILOGP: 1.74
XLOGP3: 2.37
WLOGP: 2.93

MLOGP:1.51
Silicos ITLogP: 3.50
Consensus LogP:2.41

Water solubility
ESOL
LogS: -3.11
Solubility(mg/ml): 0.171000
Solubility(mol/l): 0.000773
Class: Soluble

Ali
LogS: -2.97
Solubility(mg/ml): 0.236000
Solubility(mol/l): 0.001070
Class: Soluble

SilicosIT
LogS: -4.71
Solubility(mg/ml): 0.004280
Solubility(mol/l): 0.000019
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.96
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.96
49476601

Clc1ccc(cn1)C(=O)Nc1c[nH]nc1C
Physiochemical Properties
Formula: C10H9ClN4O
Mol.Weight: 236.66
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 60.57
TPSA: 70.67

Lipophilicity
ILOGP: 1.15
XLOGP3: 1.34
WLOGP: 1.83

MLOGP:0.63
Silicos ITLogP: 2.19
Consensus LogP:1.43

Water solubility
ESOL
LogS: -2.46
Solubility(mg/ml): 0.816000
Solubility(mol/l): 0.003450
Class: Soluble

Ali
LogS: -2.43
Solubility(mg/ml): 0.888000
Solubility(mol/l): 0.003750
Class: Soluble

SilicosIT
LogS: -4.39
Solubility(mg/ml): 0.009620
Solubility(mol/l): 0.000041
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.79
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.98
54793571

Clc1cccc(c1C)NCc1[nH]c[nH+]c1C
Physiochemical Properties
Formula: C12H15ClN3
Mol.Weight: 236.72
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 3
MR: 68.22
TPSA: 41.96

Lipophilicity
ILOGP: 2.17
XLOGP3: 2.97
WLOGP: 2.37

MLOGP:1.86
Silicos ITLogP: 3.65
Consensus LogP:2.60

Water solubility
ESOL
LogS: -3.49
Solubility(mg/ml): 0.076700
Solubility(mol/l): 0.000324
Class: Soluble

Ali
LogS: -3.51
Solubility(mg/ml): 0.072400
Solubility(mol/l): 0.000306
Class: Soluble

SilicosIT
LogS: -5.61
Solubility(mg/ml): 0.000586
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.64
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.17
362937

O=C(c1ccncc1)Nc1cccc2c1nccc2
Physiochemical Properties
Formula: C15H11N3O
Mol.Weight: 249.27
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 73.75
TPSA: 54.88

Lipophilicity
ILOGP: 2.16
XLOGP3: 2.50
WLOGP: 2.69

MLOGP:1.49
Silicos ITLogP: 2.55
Consensus LogP:2.28

Water solubility
ESOL
LogS: -3.39
Solubility(mg/ml): 0.103000
Solubility(mol/l): 0.000412
Class: Soluble

Ali
LogS: -3.30
Solubility(mg/ml): 0.126000
Solubility(mol/l): 0.000504
Class: Soluble

SilicosIT
LogS: -5.85
Solubility(mg/ml): 0.000351
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.05
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.86
27918971

O=C(N[C@@H](c1cnn(c1)C)C)Nc1ccccc1
Physiochemical Properties
Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 70.29
TPSA: 58.95

Lipophilicity
ILOGP: 2.24
XLOGP3: 1.13
WLOGP: 1.79

MLOGP:1.45
Silicos ITLogP: 0.79
Consensus LogP:1.48

Water solubility
ESOL
LogS: -2.19
Solubility(mg/ml): 1.580000
Solubility(mol/l): 0.006480
Class: Soluble

Ali
LogS: -1.96
Solubility(mg/ml): 2.670000
Solubility(mol/l): 0.010900
Class: Very soluble

SilicosIT
LogS: -3.81
Solubility(mg/ml): 0.038000
Solubility(mol/l): 0.000156
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.99
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.52
40572077

Cc1ccc(nc1)Nc1ncnc(c1N)Cl
Physiochemical Properties
Formula: C10H10ClN5
Mol.Weight: 235.67
Heavy atoms: 16
Aromatic heavy atoms:12
Fraction Csp3: 0.10
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 63.75
TPSA: 76.72

Lipophilicity
ILOGP: 1.29
XLOGP3: 1.99
WLOGP: 2.17

MLOGP:0.93
Silicos ITLogP: 1.51
Consensus LogP:1.58

Water solubility
ESOL
LogS: -2.98
Solubility(mg/ml): 0.248000
Solubility(mol/l): 0.001050
Class: Soluble

Ali
LogS: -3.23
Solubility(mg/ml): 0.140000
Solubility(mol/l): 0.000592
Class: Soluble

SilicosIT
LogS: -4.50
Solubility(mg/ml): 0.007450
Solubility(mol/l): 0.000032
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.32
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.34
75912259

O=C(c1nnc2n1ccn2C)Nc1ccccc1
Physiochemical Properties
Formula: C12H11N5O
Mol.Weight: 241.25
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 66.45
TPSA: 64.22

Lipophilicity
ILOGP: 1.63
XLOGP3: 1.50
WLOGP: 1.13

MLOGP:1.02
Silicos ITLogP: -0.02
Consensus LogP:1.05

Water solubility
ESOL
LogS: -2.66
Solubility(mg/ml): 0.530000
Solubility(mol/l): 0.002200
Class: Soluble

Ali
LogS: -2.46
Solubility(mg/ml): 0.844000
Solubility(mol/l): 0.003500
Class: Soluble

SilicosIT
LogS: -3.01
Solubility(mg/ml): 0.236000
Solubility(mol/l): 0.000977
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.71
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
76682470

Clc1ccccc1CNc1onc(n1)C1CC1
Physiochemical Properties
Formula: C12H12ClN3O
Mol.Weight: 249.70
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 65.57
TPSA: 50.95

Lipophilicity
ILOGP: 2.78
XLOGP3: 3.16
WLOGP: 2.81

MLOGP:2.23
Silicos ITLogP: 3.00
Consensus LogP:2.79

Water solubility
ESOL
LogS: -3.59
Solubility(mg/ml): 0.063600
Solubility(mol/l): 0.000255
Class: Soluble

Ali
LogS: -3.90
Solubility(mg/ml): 0.031400
Solubility(mol/l): 0.000126
Class: Soluble

SilicosIT
LogS: -5.06
Solubility(mg/ml): 0.002170
Solubility(mol/l): 0.000009
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.58
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.72
22215099

Fc1ccc(cc1)NC(=O)c1cccc(c1N)C
Physiochemical Properties
Formula: C14H13FN2O
Mol.Weight: 244.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 69.98
TPSA: 55.12

Lipophilicity
ILOGP: 2.01
XLOGP3: 3.09
WLOGP: 3.21

MLOGP:3.06
Silicos ITLogP: 2.77
Consensus LogP:2.83

Water solubility
ESOL
LogS: -3.60
Solubility(mg/ml): 0.061900
Solubility(mol/l): 0.000253
Class: Soluble

Ali
LogS: -3.92
Solubility(mg/ml): 0.029700
Solubility(mol/l): 0.000122
Class: Soluble

SilicosIT
LogS: -5.23
Solubility(mg/ml): 0.001440
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.60
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.62
39208730

COc1ccc(cc1)NCC(=O)c1ccccc1
Physiochemical Properties
Formula: C15H15NO2
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.13
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 71.96
TPSA: 38.33

Lipophilicity
ILOGP: 2.49
XLOGP3: 3.29
WLOGP: 2.80

MLOGP:2.24
Silicos ITLogP: 2.99
Consensus LogP:2.76

Water solubility
ESOL
LogS: -3.57
Solubility(mg/ml): 0.064600
Solubility(mol/l): 0.000268
Class: Soluble

Ali
LogS: -3.77
Solubility(mg/ml): 0.041000
Solubility(mol/l): 0.000170
Class: Soluble

SilicosIT
LogS: -5.45
Solubility(mg/ml): 0.000848
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: No
Log kp: -5.44
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.51
75495510

Nc1ccc(cc1)n1nnc(c1)c1cccs1
Physiochemical Properties
Formula: C12H10N4S
Mol.Weight: 242.30
Heavy atoms: 17
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 69.08
TPSA: 84.97

Lipophilicity
ILOGP: 2.13
XLOGP3: 2.04
WLOGP: 2.59

MLOGP:1.76
Silicos ITLogP: 2.43
Consensus LogP:2.19

Water solubility
ESOL
LogS: -3.19
Solubility(mg/ml): 0.156000
Solubility(mol/l): 0.000643
Class: Soluble

Ali
LogS: -3.45
Solubility(mg/ml): 0.085500
Solubility(mol/l): 0.000353
Class: Soluble

SilicosIT
LogS: -3.99
Solubility(mg/ml): 0.024900
Solubility(mol/l): 0.000103
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.33
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.80
37388720

O=C(c1cccc(c1N)C)NC1CCCCCC1
Physiochemical Properties
Formula: C15H22N2O
Mol.Weight: 246.35
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 75.54
TPSA: 55.12

Lipophilicity
ILOGP: 2.51
XLOGP3: 3.79
WLOGP: 3.04

MLOGP:2.51
Silicos ITLogP: 2.71
Consensus LogP:2.91

Water solubility
ESOL
LogS: -3.80
Solubility(mg/ml): 0.038700
Solubility(mol/l): 0.000157
Class: Soluble

Ali
LogS: -4.64
Solubility(mg/ml): 0.005620
Solubility(mol/l): 0.000023
Class: Moderately soluble

SilicosIT
LogS: -4.15
Solubility(mg/ml): 0.017600
Solubility(mol/l): 0.000071
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.11
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 2
Synthetic Accessibility: 1.73
42381266

N#Cc1ccsc1NC(=O)c1cc(oc1C)C
Physiochemical Properties
Formula: C12H10N2O2S
Mol.Weight: 246.28
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 65.45
TPSA: 94.27

Lipophilicity
ILOGP: 2.26
XLOGP3: 2.91
WLOGP: 2.89

MLOGP:0.62
Silicos ITLogP: 3.61
Consensus LogP:2.46

Water solubility
ESOL
LogS: -3.44
Solubility(mg/ml): 0.089900
Solubility(mol/l): 0.000365
Class: Soluble

Ali
LogS: -4.55
Solubility(mg/ml): 0.006930
Solubility(mol/l): 0.000028
Class: Moderately soluble

SilicosIT
LogS: -4.26
Solubility(mg/ml): 0.013400
Solubility(mol/l): 0.000054
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -5.74
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.97
24014464

Cn1ncc(c1)C(=O)Nc1cccc(c1C)Cl
Physiochemical Properties
Formula: C12H12ClN3O
Mol.Weight: 249.70
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 67.68
TPSA: 46.92

Lipophilicity
ILOGP: 2.36
XLOGP3: 2.06
WLOGP: 2.44

MLOGP:2.01
Silicos ITLogP: 2.15
Consensus LogP:2.20

Water solubility
ESOL
LogS: -2.97
Solubility(mg/ml): 0.270000
Solubility(mol/l): 0.001080
Class: Soluble

Ali
LogS: -2.67
Solubility(mg/ml): 0.529000
Solubility(mol/l): 0.002120
Class: Soluble

SilicosIT
LogS: -4.32
Solubility(mg/ml): 0.011900
Solubility(mol/l): 0.000048
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.36
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.76
8491691

O=C(Nc1cc(C)ccc1C)Cc1ccsc1
Physiochemical Properties
Formula: C14H15NOS
Mol.Weight: 245.34
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 73.05
TPSA: 57.34

Lipophilicity
ILOGP: 2.70
XLOGP3: 2.75
WLOGP: 3.36

MLOGP:2.65
Silicos ITLogP: 4.58
Consensus LogP:3.21

Water solubility
ESOL
LogS: -3.31
Solubility(mg/ml): 0.121000
Solubility(mol/l): 0.000492
Class: Soluble

Ali
LogS: -3.61
Solubility(mg/ml): 0.060400
Solubility(mol/l): 0.000246
Class: Soluble

SilicosIT
LogS: -5.37
Solubility(mg/ml): 0.001050
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: No
Log kp: -5.84
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.18
49413141

Cc1noc(c1)C(=O)Nc1cccc(c1F)F
Physiochemical Properties
Formula: C11H8F2N2O2
Mol.Weight: 238.19
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 55.60
TPSA: 55.13

Lipophilicity
ILOGP: 2.43
XLOGP3: 2.14
WLOGP: 3.16

MLOGP:2.00
Silicos ITLogP: 2.77
Consensus LogP:2.50

Water solubility
ESOL
LogS: -2.95
Solubility(mg/ml): 0.270000
Solubility(mol/l): 0.001130
Class: Soluble

Ali
LogS: -2.93
Solubility(mg/ml): 0.280000
Solubility(mol/l): 0.001180
Class: Soluble

SilicosIT
LogS: -4.71
Solubility(mg/ml): 0.004660
Solubility(mol/l): 0.000020
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.23
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.38
34099338

Cc1cccc(c1)NC(=O)c1cc(sc1C)C
Physiochemical Properties
Formula: C14H15NOS
Mol.Weight: 245.34
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 73.43
TPSA: 57.34

Lipophilicity
ILOGP: 2.93
XLOGP3: 3.60
WLOGP: 3.73

MLOGP:2.92
Silicos ITLogP: 4.71
Consensus LogP:3.58

Water solubility
ESOL
LogS: -3.91
Solubility(mg/ml): 0.030200
Solubility(mol/l): 0.000123
Class: Soluble

Ali
LogS: -4.49
Solubility(mg/ml): 0.007920
Solubility(mol/l): 0.000032
Class: Moderately soluble

SilicosIT
LogS: -5.35
Solubility(mg/ml): 0.001090
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -5.24
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 2
Synthetic Accessibility: 2.32
48954169

O=C(Nc1ccncc1)Nc1ccc(c(c1)C)C
Physiochemical Properties
Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 72.89
TPSA: 54.02

Lipophilicity
ILOGP: 2.20
XLOGP3: 2.42
WLOGP: 2.96

MLOGP:1.96
Silicos ITLogP: 2.25
Consensus LogP:2.36

Water solubility
ESOL
LogS: -3.09
Solubility(mg/ml): 0.196000
Solubility(mol/l): 0.000813
Class: Soluble

Ali
LogS: -3.20
Solubility(mg/ml): 0.153000
Solubility(mol/l): 0.000636
Class: Soluble

SilicosIT
LogS: -5.38
Solubility(mg/ml): 0.001020
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.05
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.93
53710543

CCc1ccc(cc1)c1nnc2n1CC[NH2+][C@H]2C
Physiochemical Properties
Formula: C14H19N4
Mol.Weight: 243.33
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.43
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 76.64
TPSA: 47.32

Lipophilicity
ILOGP: 2.38
XLOGP3: 1.40
WLOGP: 0.44

MLOGP:-1.46
Silicos ITLogP: 2.27
Consensus LogP:1.01

Water solubility
ESOL
LogS: -2.55
Solubility(mg/ml): 0.684000
Solubility(mol/l): 0.002810
Class: Soluble

Ali
LogS: -2.00
Solubility(mg/ml): 2.450000
Solubility(mol/l): 0.010100
Class: Very soluble

SilicosIT
LogS: -4.39
Solubility(mg/ml): 0.009890
Solubility(mol/l): 0.000041
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.79
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.40
19424907

CCC(=O)c1ccc(cc1)OCc1ccncc1
Physiochemical Properties
Formula: C15H15NO2
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 0
MR: 70.22
TPSA: 39.19

Lipophilicity
ILOGP: 2.44
XLOGP3: 2.47
WLOGP: 3.10

MLOGP:1.58
Silicos ITLogP: 3.59
Consensus LogP:2.64

Water solubility
ESOL
LogS: -3.06
Solubility(mg/ml): 0.212000
Solubility(mol/l): 0.000880
Class: Soluble

Ali
LogS: -2.94
Solubility(mg/ml): 0.279000
Solubility(mol/l): 0.001160
Class: Soluble

SilicosIT
LogS: -5.43
Solubility(mg/ml): 0.000888
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.02
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.71
20136906

Cc1nn(c2c1nc([nH]2)c1cccnc1)C(C)C
Physiochemical Properties
Formula: C13H15N5
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.31
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 70.95
TPSA: 59.39

Lipophilicity
ILOGP: 1.92
XLOGP3: 1.83
WLOGP: 2.71

MLOGP:1.10
Silicos ITLogP: 2.45
Consensus LogP:2.00

Water solubility
ESOL
LogS: -2.93
Solubility(mg/ml): 0.282000
Solubility(mol/l): 0.001170
Class: Soluble

Ali
LogS: -2.70
Solubility(mg/ml): 0.484000
Solubility(mol/l): 0.002010
Class: Soluble

SilicosIT
LogS: -4.29
Solubility(mg/ml): 0.012500
Solubility(mol/l): 0.000052
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.47
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.65
36251575

CCOc1ccc(cc1)Nc1ccc(c(n1)C)N
Physiochemical Properties
Formula: C14H17N3O
Mol.Weight: 243.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 74.45
TPSA: 60.17

Lipophilicity
ILOGP: 2.28
XLOGP3: 2.78
WLOGP: 3.12

MLOGP:1.77
Silicos ITLogP: 2.30
Consensus LogP:2.45

Water solubility
ESOL
LogS: -3.33
Solubility(mg/ml): 0.114000
Solubility(mol/l): 0.000469
Class: Soluble

Ali
LogS: -3.70
Solubility(mg/ml): 0.048600
Solubility(mol/l): 0.000200
Class: Soluble

SilicosIT
LogS: -5.16
Solubility(mg/ml): 0.001680
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.81
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.30
47089329

O=C(N(Cc1cnn(c1)C)C)NCc1cocc1
Physiochemical Properties
Formula: C12H16N4O2
Mol.Weight: 248.28
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 65.92
TPSA: 63.30

Lipophilicity
ILOGP: 2.04
XLOGP3: -0.08
WLOGP: 1.05

MLOGP:0.14
Silicos ITLogP: 0.28
Consensus LogP:0.69

Water solubility
ESOL
LogS: -1.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.045300
Class: Very soluble

Ali
LogS: -0.80
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.159000
Class: Very soluble

SilicosIT
LogS: -3.07
Solubility(mg/ml): 0.213000
Solubility(mol/l): 0.000857
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.87
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61
49526140

Clc1ccc(cc1)[C@@H](Nc1ncnc(c1)C)C
Physiochemical Properties
Formula: C13H14ClN3
Mol.Weight: 247.72
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.23
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 70.61
TPSA: 37.81

Lipophilicity
ILOGP: 2.60
XLOGP3: 3.44
WLOGP: 3.10

MLOGP:2.08
Silicos ITLogP: 3.29
Consensus LogP:2.90

Water solubility
ESOL
LogS: -3.87
Solubility(mg/ml): 0.033600
Solubility(mol/l): 0.000136
Class: Soluble

Ali
LogS: -3.91
Solubility(mg/ml): 0.030100
Solubility(mol/l): 0.000122
Class: Soluble

SilicosIT
LogS: -5.67
Solubility(mg/ml): 0.000535
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.37
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.31
40637903

CO[C@H]1CN[C@H](C1)c1[nH]cc([nH+]1)c1cccnc1
Physiochemical Properties
Formula: C13H17N4O
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.38
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 72.60
TPSA: 64.08

Lipophilicity
ILOGP: 1.63
XLOGP3: 0.14
WLOGP: 0.23

MLOGP:-0.36
Silicos ITLogP: 2.06
Consensus LogP:0.74

Water solubility
ESOL
LogS: -1.70
Solubility(mg/ml): 4.860000
Solubility(mol/l): 0.019800
Class: Very soluble

Ali
LogS: -1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.090700
Class: Very soluble

SilicosIT
LogS: -4.21
Solubility(mg/ml): 0.015000
Solubility(mol/l): 0.000061
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.70
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.42
49516696

O=C(Nc1c(C)noc1C)Nc1cccc(c1)C
Physiochemical Properties
Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 70.12
TPSA: 67.16

Lipophilicity
ILOGP: 2.07
XLOGP3: 2.10
WLOGP: 2.86

MLOGP:1.72
Silicos ITLogP: 2.13
Consensus LogP:2.18

Water solubility
ESOL
LogS: -2.87
Solubility(mg/ml): 0.329000
Solubility(mol/l): 0.001340
Class: Soluble

Ali
LogS: -3.14
Solubility(mg/ml): 0.177000
Solubility(mol/l): 0.000723
Class: Soluble

SilicosIT
LogS: -4.98
Solubility(mg/ml): 0.002590
Solubility(mol/l): 0.000011
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.31
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.91
20599690

O=C1NC[C@@H](C1)c1[nH]c(c([nH+]1)c1ccccc1)C
Physiochemical Properties
Formula: C14H16N3O
Mol.Weight: 242.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 3
MR: 74.07
TPSA: 59.03

Lipophilicity
ILOGP: 1.50
XLOGP3: 1.23
WLOGP: 1.03

MLOGP:1.06
Silicos ITLogP: 3.18
Consensus LogP:1.60

Water solubility
ESOL
LogS: -2.44
Solubility(mg/ml): 0.885000
Solubility(mol/l): 0.003650
Class: Soluble

Ali
LogS: -2.07
Solubility(mg/ml): 2.080000
Solubility(mol/l): 0.008570
Class: Soluble

SilicosIT
LogS: -4.96
Solubility(mg/ml): 0.002630
Solubility(mol/l): 0.000011
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.90
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.86
41291106

Cc1ccc(c(c1OCCn1cc[nH+]c1C)C)C
Physiochemical Properties
Formula: C15H21N2O
Mol.Weight: 245.34
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 75.07
TPSA: 28.30

Lipophilicity
ILOGP: 2.73
XLOGP3: 3.11
WLOGP: 2.61

MLOGP:2.11
Silicos ITLogP: 3.66
Consensus LogP:2.84

Water solubility
ESOL
LogS: -3.51
Solubility(mg/ml): 0.076100
Solubility(mol/l): 0.000310
Class: Soluble

Ali
LogS: -3.37
Solubility(mg/ml): 0.104000
Solubility(mol/l): 0.000424
Class: Soluble

SilicosIT
LogS: -5.03
Solubility(mg/ml): 0.002280
Solubility(mol/l): 0.000009
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.59
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.25
50212619

Cc1csc(n1)NC(=O)c1cccnc1N
Physiochemical Properties
Formula: C10H10N4OS
Mol.Weight: 234.28
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 63.49
TPSA: 109.14

Lipophilicity
ILOGP: 1.33
XLOGP3: 1.66
WLOGP: 1.50

MLOGP:0.33
Silicos ITLogP: 1.95
Consensus LogP:1.35

Water solubility
ESOL
LogS: -2.65
Solubility(mg/ml): 0.526000
Solubility(mol/l): 0.002240
Class: Soluble

Ali
LogS: -3.57
Solubility(mg/ml): 0.063700
Solubility(mol/l): 0.000272
Class: Soluble

SilicosIT
LogS: -3.48
Solubility(mg/ml): 0.078500
Solubility(mol/l): 0.000335
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.55
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.35
71570783

Cc1ccc(c(c1)C)OC[C@H]1COCC([NH2+]1)(C)C
Physiochemical Properties
Formula: C15H24NO2
Mol.Weight: 250.36
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.60
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 78.40
TPSA: 35.07

Lipophilicity
ILOGP: 3.37
XLOGP3: 2.50
WLOGP: 1.04

MLOGP:-1.76
Silicos ITLogP: 3.47
Consensus LogP:1.72

Water solubility
ESOL
LogS: -3.02
Solubility(mg/ml): 0.241000
Solubility(mol/l): 0.000964
Class: Soluble

Ali
LogS: -2.88
Solubility(mg/ml): 0.329000
Solubility(mol/l): 0.001310
Class: Soluble

SilicosIT
LogS: -4.76
Solubility(mg/ml): 0.004390
Solubility(mol/l): 0.000018
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.05
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.84
78633509

CCCn1nnnc1CNc1cc(C)ccc1C
Physiochemical Properties
Formula: C13H19N5
Mol.Weight: 245.32
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.46
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 72.42
TPSA: 55.63

Lipophilicity
ILOGP: 2.70
XLOGP3: 2.64
WLOGP: 1.97

MLOGP:2.35
Silicos ITLogP: 2.11
Consensus LogP:2.35

Water solubility
ESOL
LogS: -3.15
Solubility(mg/ml): 0.175000
Solubility(mol/l): 0.000714
Class: Soluble

Ali
LogS: -3.46
Solubility(mg/ml): 0.085300
Solubility(mol/l): 0.000348
Class: Soluble

SilicosIT
LogS: -4.62
Solubility(mg/ml): 0.005940
Solubility(mol/l): 0.000024
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.92
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33
83377790

C#CC[C@@H](c1nnc(o1)c1ccc(cc1)Cl)[NH3+]
Physiochemical Properties
Formula: C12H11ClN3O
Mol.Weight: 248.69
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 66.26
TPSA: 66.56

Lipophilicity
ILOGP: 2.58
XLOGP3: 1.54
WLOGP: 1.45

MLOGP:-1.54
Silicos ITLogP: 2.80
Consensus LogP:1.37

Water solubility
ESOL
LogS: -2.63
Solubility(mg/ml): 0.579000
Solubility(mol/l): 0.002330
Class: Soluble

Ali
LogS: -2.55
Solubility(mg/ml): 0.706000
Solubility(mol/l): 0.002840
Class: Soluble

SilicosIT
LogS: -4.18
Solubility(mg/ml): 0.016400
Solubility(mol/l): 0.000066
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.72
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.34
16545030

O=C(n1cccn1)Nc1cccc2c1cccc2
Physiochemical Properties
Formula: C14H11N3O
Mol.Weight: 237.26
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 70.41
TPSA: 46.92

Lipophilicity
ILOGP: 1.87
XLOGP3: 2.75
WLOGP: 2.93

MLOGP:2.62
Silicos ITLogP: 1.58
Consensus LogP:2.35

Water solubility
ESOL
LogS: -3.46
Solubility(mg/ml): 0.081900
Solubility(mol/l): 0.000345
Class: Soluble

Ali
LogS: -3.39
Solubility(mg/ml): 0.096600
Solubility(mol/l): 0.000407
Class: Soluble

SilicosIT
LogS: -4.61
Solubility(mg/ml): 0.005820
Solubility(mol/l): 0.000025
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.79
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.16
50750303

CNc1ccc(nn1)C(=O)NCC1CCCCC1
Physiochemical Properties
Formula: C13H20N4O
Mol.Weight: 248.32
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.62
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 71.06
TPSA: 66.91

Lipophilicity
ILOGP: 2.05
XLOGP3: 2.14
WLOGP: 1.64

MLOGP:1.53
Silicos ITLogP: 1.67
Consensus LogP:1.80

Water solubility
ESOL
LogS: -2.64
Solubility(mg/ml): 0.563000
Solubility(mol/l): 0.002270
Class: Soluble

Ali
LogS: -3.18
Solubility(mg/ml): 0.165000
Solubility(mol/l): 0.000665
Class: Soluble

SilicosIT
LogS: -3.94
Solubility(mg/ml): 0.028600
Solubility(mol/l): 0.000115
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.30
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.30
40162231

C=CC[NH+]1CCN(CC1)c1ccccc1OCC
Physiochemical Properties
Formula: C15H23N2O
Mol.Weight: 247.36
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.47
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 84.10
TPSA: 16.91

Lipophilicity
ILOGP: 3.21
XLOGP3: 2.79
WLOGP: 0.21

MLOGP:-1.58
Silicos ITLogP: 2.58
Consensus LogP:1.44

Water solubility
ESOL
LogS: -3.05
Solubility(mg/ml): 0.221000
Solubility(mol/l): 0.000895
Class: Soluble

Ali
LogS: -2.80
Solubility(mg/ml): 0.391000
Solubility(mol/l): 0.001580
Class: Soluble

SilicosIT
LogS: -3.57
Solubility(mg/ml): 0.066900
Solubility(mol/l): 0.000270
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.83
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.28
40723501

Cc1cccc(c1)Nc1ncnc(c1N)N(C)C
Physiochemical Properties
Formula: C13H17N5
Mol.Weight: 243.31
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.23
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 75.15
TPSA: 67.07

Lipophilicity
ILOGP: 2.05
XLOGP3: 2.22
WLOGP: 2.18

MLOGP:1.08
Silicos ITLogP: 0.99
Consensus LogP:1.71

Water solubility
ESOL
LogS: -3.04
Solubility(mg/ml): 0.221000
Solubility(mol/l): 0.000907
Class: Soluble

Ali
LogS: -3.26
Solubility(mg/ml): 0.133000
Solubility(mol/l): 0.000545
Class: Soluble

SilicosIT
LogS: -4.37
Solubility(mg/ml): 0.010500
Solubility(mol/l): 0.000043
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.21
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.49
52842501

Cc1ccc(cc1)n1cnc2c1ccc(c2)N
Physiochemical Properties
Formula: C14H13N3
Mol.Weight: 223.27
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 1
MR: 70.44
TPSA: 43.84

Lipophilicity
ILOGP: 2.09
XLOGP3: 2.78
WLOGP: 2.92

MLOGP:2.46
Silicos ITLogP: 2.26
Consensus LogP:2.50

Water solubility
ESOL
LogS: -3.56
Solubility(mg/ml): 0.061100
Solubility(mol/l): 0.000274
Class: Soluble

Ali
LogS: -3.36
Solubility(mg/ml): 0.098200
Solubility(mol/l): 0.000440
Class: Soluble

SilicosIT
LogS: -4.64
Solubility(mg/ml): 0.005140
Solubility(mol/l): 0.000023
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.69
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.83
70237028

O=C(Nc1scc(n1)C)Oc1ccccc1
Physiochemical Properties
Formula: C11H10N2O2S
Mol.Weight: 234.27
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 62.99
TPSA: 79.46

Lipophilicity
ILOGP: 2.31
XLOGP3: 2.82
WLOGP: 2.87

MLOGP:1.59
Silicos ITLogP: 2.72
Consensus LogP:2.46

Water solubility
ESOL
LogS: -3.31
Solubility(mg/ml): 0.114000
Solubility(mol/l): 0.000485
Class: Soluble

Ali
LogS: -4.15
Solubility(mg/ml): 0.016700
Solubility(mol/l): 0.000071
Class: Moderately soluble

SilicosIT
LogS: -3.95
Solubility(mg/ml): 0.026500
Solubility(mol/l): 0.000113
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.73
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.59
74795347

CC(CC(=O)Nc1cc(C)cc2c1nccc2)C
Physiochemical Properties
Formula: C15H18N2O
Mol.Weight: 242.32
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 75.44
TPSA: 41.99

Lipophilicity
ILOGP: 2.97
XLOGP3: 3.00
WLOGP: 3.34

MLOGP:2.30
Silicos ITLogP: 3.40
Consensus LogP:3.00

Water solubility
ESOL
LogS: -3.38
Solubility(mg/ml): 0.101000
Solubility(mol/l): 0.000417
Class: Soluble

Ali
LogS: -3.55
Solubility(mg/ml): 0.068900
Solubility(mol/l): 0.000284
Class: Soluble

SilicosIT
LogS: -5.32
Solubility(mg/ml): 0.001150
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.65
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.86
3209719

Cc1cc([o+]c(c1)c1ccccc1)c1ccccc1
Physiochemical Properties
Formula: C18H15O
Mol.Weight: 247.31
Heavy atoms: 19
Aromatic heavy atoms:18
Fraction Csp3: 0.06
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 0
MR: 78.95
TPSA: 13.14

Lipophilicity
ILOGP: -0.21
XLOGP3: 3.93
WLOGP: 5.20

MLOGP:3.70
Silicos ITLogP: 3.52
Consensus LogP:3.23

Water solubility
ESOL
LogS: -4.42
Solubility(mg/ml): 0.009440
Solubility(mol/l): 0.000038
Class: Moderately soluble

Ali
LogS: -3.91
Solubility(mg/ml): 0.030800
Solubility(mol/l): 0.000124
Class: Soluble

SilicosIT
LogS: -6.24
Solubility(mg/ml): 0.000143
Solubility(mol/l): 0.000001
Class: Poorly soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.02
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 2
Synthetic Accessibility: 3.22
61977671

COc1ccc(nn1)C(=O)Nc1cccnc1
Physiochemical Properties
Formula: C11H10N4O2
Mol.Weight: 230.22
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.09
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 60.53
TPSA: 77.00

Lipophilicity
ILOGP: 2.10
XLOGP3: 0.25
WLOGP: 0.94

MLOGP:0.18
Silicos ITLogP: 1.00
Consensus LogP:0.89

Water solubility
ESOL
LogS: -1.68
Solubility(mg/ml): 4.770000
Solubility(mol/l): 0.020700
Class: Very soluble

Ali
LogS: -1.43
Solubility(mg/ml): 8.600000
Solubility(mol/l): 0.037400
Class: Very soluble

SilicosIT
LogS: -3.93
Solubility(mg/ml): 0.026900
Solubility(mol/l): 0.000117
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.53
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.26
8289947

Clc1ccc(cn1)C(=O)NCc1ccccn1
Physiochemical Properties
Formula: C12H10ClN3O
Mol.Weight: 247.68
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 64.53
TPSA: 54.88

Lipophilicity
ILOGP: 2.05
XLOGP3: 1.55
WLOGP: 1.91

MLOGP:0.89
Silicos ITLogP: 2.50
Consensus LogP:1.78

Water solubility
ESOL
LogS: -2.61
Solubility(mg/ml): 0.607000
Solubility(mol/l): 0.002450
Class: Soluble

Ali
LogS: -2.31
Solubility(mg/ml): 1.210000
Solubility(mol/l): 0.004870
Class: Soluble

SilicosIT
LogS: -5.20
Solubility(mg/ml): 0.001580
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.71
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.90
15782803

O/C(=C\c1ccccn1)/C=C/c1ccccc1
Physiochemical Properties
Formula: C15H13NO
Mol.Weight: 223.27
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 70.32
TPSA: 33.12

Lipophilicity
ILOGP: 2.58
XLOGP3: 3.24
WLOGP: 3.48

MLOGP:2.12
Silicos ITLogP: 3.27
Consensus LogP:2.94

Water solubility
ESOL
LogS: -3.59
Solubility(mg/ml): 0.057400
Solubility(mol/l): 0.000257
Class: Soluble

Ali
LogS: -3.61
Solubility(mg/ml): 0.054900
Solubility(mol/l): 0.000246
Class: Soluble

SilicosIT
LogS: -4.15
Solubility(mg/ml): 0.015700
Solubility(mol/l): 0.000070
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.36
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.58
40723580

Cc1ccc(cc1)Oc1ncnc(c1N)N(C)C
Physiochemical Properties
Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.23
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 72.13
TPSA: 64.27

Lipophilicity
ILOGP: 2.44
XLOGP3: 2.21
WLOGP: 2.23

MLOGP:1.08
Silicos ITLogP: 1.31
Consensus LogP:1.86

Water solubility
ESOL
LogS: -3.04
Solubility(mg/ml): 0.222000
Solubility(mol/l): 0.000907
Class: Soluble

Ali
LogS: -3.19
Solubility(mg/ml): 0.156000
Solubility(mol/l): 0.000639
Class: Soluble

SilicosIT
LogS: -4.06
Solubility(mg/ml): 0.021500
Solubility(mol/l): 0.000088
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.22
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.49
2536281

COc1ccccc1NCc1cnn(c1C)CC
Physiochemical Properties
Formula: C14H19N3O
Mol.Weight: 245.32
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 73.55
TPSA: 39.08

Lipophilicity
ILOGP: 2.58
XLOGP3: 2.38
WLOGP: 2.49

MLOGP:1.68
Silicos ITLogP: 2.37
Consensus LogP:2.30

Water solubility
ESOL
LogS: -2.98
Solubility(mg/ml): 0.255000
Solubility(mol/l): 0.001040
Class: Soluble

Ali
LogS: -2.84
Solubility(mg/ml): 0.353000
Solubility(mol/l): 0.001440
Class: Soluble

SilicosIT
LogS: -4.70
Solubility(mg/ml): 0.004940
Solubility(mol/l): 0.000020
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.11
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.18
36737835

N#Cc1cc(N)ccc1NC(=O)c1cccs1
Physiochemical Properties
Formula: C12H9N3OS
Mol.Weight: 243.28
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 67.65
TPSA: 107.15

Lipophilicity
ILOGP: 1.79
XLOGP3: 2.36
WLOGP: 2.27

MLOGP:0.85
Silicos ITLogP: 2.51
Consensus LogP:1.96

Water solubility
ESOL
LogS: -3.12
Solubility(mg/ml): 0.186000
Solubility(mol/l): 0.000766
Class: Soluble

Ali
LogS: -4.25
Solubility(mg/ml): 0.013700
Solubility(mol/l): 0.000056
Class: Moderately soluble

SilicosIT
LogS: -3.92
Solubility(mg/ml): 0.029400
Solubility(mol/l): 0.000121
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -6.11
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.09
72709710

Clc1cccc(c1)C(=O)Nc1ccnc(c1)C
Physiochemical Properties
Formula: C13H11ClN2O
Mol.Weight: 246.69
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 68.43
TPSA: 41.99

Lipophilicity
ILOGP: 2.25
XLOGP3: 2.72
WLOGP: 3.10

MLOGP:2.27
Silicos ITLogP: 3.17
Consensus LogP:2.70

Water solubility
ESOL
LogS: -3.41
Solubility(mg/ml): 0.096500
Solubility(mol/l): 0.000391
Class: Soluble

Ali
LogS: -3.26
Solubility(mg/ml): 0.137000
Solubility(mol/l): 0.000555
Class: Soluble

SilicosIT
LogS: -5.55
Solubility(mg/ml): 0.000694
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.87
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.68
386688

COc1ccc(cc1)C(=O)Cc1nnc(s1)C
Physiochemical Properties
Formula: C12H12N2O2S
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 0
MR: 66.05
TPSA: 80.32

Lipophilicity
ILOGP: 2.43
XLOGP3: 2.05
WLOGP: 2.28

MLOGP:0.79
Silicos ITLogP: 3.81
Consensus LogP:2.27

Water solubility
ESOL
LogS: -2.89
Solubility(mg/ml): 0.323000
Solubility(mol/l): 0.001300
Class: Soluble

Ali
LogS: -3.37
Solubility(mg/ml): 0.107000
Solubility(mol/l): 0.000431
Class: Soluble

SilicosIT
LogS: -4.31
Solubility(mg/ml): 0.012100
Solubility(mol/l): 0.000049
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.36
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.69
9420823

O=C(c1ccccn1)Nc1cccc2c1non2
Physiochemical Properties
Formula: C12H8N4O2
Mol.Weight: 240.22
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 63.81
TPSA: 80.91

Lipophilicity
ILOGP: 1.91
XLOGP3: 1.27
WLOGP: 1.68

MLOGP:0.98
Silicos ITLogP: 1.42
Consensus LogP:1.45

Water solubility
ESOL
LogS: -2.55
Solubility(mg/ml): 0.680000
Solubility(mol/l): 0.002830
Class: Soluble

Ali
LogS: -2.57
Solubility(mg/ml): 0.649000
Solubility(mol/l): 0.002700
Class: Soluble

SilicosIT
LogS: -4.69
Solubility(mg/ml): 0.004860
Solubility(mol/l): 0.000020
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.86
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.24
38055051

CCOc1ccc(cc1)COc1cccc(c1)N
Physiochemical Properties
Formula: C15H17NO2
Mol.Weight: 243.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 73.12
TPSA: 44.48

Lipophilicity
ILOGP: 2.79
XLOGP3: 3.04
WLOGP: 3.10

MLOGP:2.59
Silicos ITLogP: 3.04
Consensus LogP:2.91

Water solubility
ESOL
LogS: -3.43
Solubility(mg/ml): 0.091000
Solubility(mol/l): 0.000374
Class: Soluble

Ali
LogS: -3.64
Solubility(mg/ml): 0.055800
Solubility(mol/l): 0.000229
Class: Soluble

SilicosIT
LogS: -5.24
Solubility(mg/ml): 0.001400
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: No
Log kp: -5.63
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.91
48954287

O=C(Nc1cc(C)cc(c1)C)Nc1ccncc1
Physiochemical Properties
Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 72.89
TPSA: 54.02

Lipophilicity
ILOGP: 2.26
XLOGP3: 2.14
WLOGP: 2.96

MLOGP:1.96
Silicos ITLogP: 2.25
Consensus LogP:2.31

Water solubility
ESOL
LogS: -2.91
Solubility(mg/ml): 0.294000
Solubility(mol/l): 0.001220
Class: Soluble

Ali
LogS: -2.91
Solubility(mg/ml): 0.299000
Solubility(mol/l): 0.001240
Class: Soluble

SilicosIT
LogS: -5.38
Solubility(mg/ml): 0.001020
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.25
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.91
6701519

Cc1ccc(cc1)c1n[nH]c(n1)c1ccncc1
Physiochemical Properties
Formula: C14H12N4
Mol.Weight: 236.27
Heavy atoms: 18
Aromatic heavy atoms:17
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 70.02
TPSA: 54.46

Lipophilicity
ILOGP: 1.73
XLOGP3: 2.60
WLOGP: 2.84

MLOGP:1.85
Silicos ITLogP: 3.48
Consensus LogP:2.50

Water solubility
ESOL
LogS: -3.51
Solubility(mg/ml): 0.073100
Solubility(mol/l): 0.000309
Class: Soluble

Ali
LogS: -3.39
Solubility(mg/ml): 0.095600
Solubility(mol/l): 0.000405
Class: Soluble

SilicosIT
LogS: -5.92
Solubility(mg/ml): 0.000285
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.90
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.11
74706491

O=C(c1ccc(=O)n(c1)C)Nc1ccccc1F
Physiochemical Properties
Formula: C13H11FN2O2
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 66.14
TPSA: 51.10

Lipophilicity
ILOGP: 2.21
XLOGP3: 1.04
WLOGP: 2.01

MLOGP:2.02
Silicos ITLogP: 2.05
Consensus LogP:1.87

Water solubility
ESOL
LogS: -2.32
Solubility(mg/ml): 1.190000
Solubility(mol/l): 0.004820
Class: Soluble

Ali
LogS: -1.70
Solubility(mg/ml): 4.870000
Solubility(mol/l): 0.019800
Class: Very soluble

SilicosIT
LogS: -4.30
Solubility(mg/ml): 0.012400
Solubility(mol/l): 0.000051
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.06
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.97
845733

O=C(Nc1ccccc1Cl)Nc1cccnc1
Physiochemical Properties
Formula: C12H10ClN3O
Mol.Weight: 247.68
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 67.97
TPSA: 54.02

Lipophilicity
ILOGP: 2.08
XLOGP3: 2.04
WLOGP: 3.00

MLOGP:1.97
Silicos ITLogP: 1.90
Consensus LogP:2.20

Water solubility
ESOL
LogS: -2.92
Solubility(mg/ml): 0.298000
Solubility(mol/l): 0.001200
Class: Soluble

Ali
LogS: -2.80
Solubility(mg/ml): 0.390000
Solubility(mol/l): 0.001580
Class: Soluble

SilicosIT
LogS: -5.22
Solubility(mg/ml): 0.001510
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.36
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.30
5941289

Cc1n[nH]c(c1)C(=O)Nc1cccc(c1)C(=O)C
Physiochemical Properties
Formula: C13H13N3O2
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 67.96
TPSA: 74.85

Lipophilicity
ILOGP: 0.87
XLOGP3: 1.47
WLOGP: 1.98

MLOGP:0.83
Silicos ITLogP: 2.46
Consensus LogP:1.52

Water solubility
ESOL
LogS: -2.46
Solubility(mg/ml): 0.839000
Solubility(mol/l): 0.003450
Class: Soluble

Ali
LogS: -2.65
Solubility(mg/ml): 0.547000
Solubility(mol/l): 0.002250
Class: Soluble

SilicosIT
LogS: -4.48
Solubility(mg/ml): 0.008020
Solubility(mol/l): 0.000033
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.74
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.94